N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
type: datablock
datablock name: 2IR
has chem comp category: chem compCategory
has chem comp atom category: chem comp atomCategory
has chem comp bond category: chem comp bondCategory
has pdbx chem comp audit category: pdbx chem comp auditCategory
has pdbx chem comp descriptor category: pdbx chem comp descriptorCategory
has pdbx chem comp identifier category: pdbx chem comp identifierCategory

2IR
type: chem comp
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
chem comp.id: 2IR
chem comp.formula: C32 H37 F3 N6 O
chem comp.formula weight: 578.671
chem comp.name: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
chem comp.pdbx ambiguous flag: N
chem comp.pdbx formal charge: 0
chem comp.pdbx ideal coordinates details: Corina
chem comp.pdbx ideal coordinates missing flag: N
chem comp.pdbx initial date: 2021-06-29
chem comp.pdbx model coordinates db code: 7R9C
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2022-01-14
chem comp.pdbx processing site: RCSB
chem comp.pdbx release status: REL
chem comp.pdbx type: HETAIN
chem comp.three letter code: 2IR
chem comp.type: non-polymer

C11,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C11
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: 8.030
chem comp atom.model cartn y: 22.447
chem comp atom.model cartn z: 4.633
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C11
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.637
chem comp atom.pdbx model cartn y ideal: 1.247
chem comp atom.pdbx model cartn z ideal: 0.518
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C13,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C13
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.649
chem comp atom.model cartn y: 21.795
chem comp atom.model cartn z: 6.425
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C13
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.539
chem comp atom.pdbx model cartn y ideal: 0.540
chem comp atom.pdbx model cartn z ideal: 0.227
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C14,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C14
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.272
chem comp atom.model cartn y: 21.413
chem comp atom.model cartn z: 6.909
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C14
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.573
chem comp atom.pdbx model cartn y ideal: -0.502
chem comp atom.pdbx model cartn z ideal: 0.360
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C01,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C01
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.319
chem comp atom.model cartn y: 26.552
chem comp atom.model cartn z: 0.359
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C01
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.336
chem comp atom.pdbx model cartn y ideal: 3.942
chem comp atom.pdbx model cartn z ideal: -2.709
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C02,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C02
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.758
chem comp atom.model cartn y: 25.936
chem comp atom.model cartn z: 1.636
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C02
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.511
chem comp atom.pdbx model cartn y ideal: 2.686
chem comp atom.pdbx model cartn z ideal: -1.854
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C03,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C03
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.119
chem comp atom.model cartn y: 26.798
chem comp atom.model cartn z: 2.850
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C03
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 7.974
chem comp atom.pdbx model cartn y ideal: 2.561
chem comp atom.pdbx model cartn z ideal: -1.424
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C04,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C04
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C7
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.338
chem comp atom.model cartn y: 24.507
chem comp atom.model cartn z: 1.732
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C04
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.635
chem comp atom.pdbx model cartn y ideal: 2.784
chem comp atom.pdbx model cartn z ideal: -0.632
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C05,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C05
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C8
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.737
chem comp atom.model cartn y: 23.508
chem comp atom.model cartn z: 1.117
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C05
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.806
chem comp atom.pdbx model cartn y ideal: 3.827
chem comp atom.pdbx model cartn z ideal: 0.259
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C06,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C06
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C9
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.298
chem comp atom.model cartn y: 22.118
chem comp atom.model cartn z: 1.216
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C06
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.004
chem comp atom.pdbx model cartn y ideal: 3.920
chem comp atom.pdbx model cartn z ideal: 1.381
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C07,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C07
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C10
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.388
chem comp atom.model cartn y: 21.882
chem comp atom.model cartn z: 1.957
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C07
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.028
chem comp atom.pdbx model cartn y ideal: 2.970
chem comp atom.pdbx model cartn z ideal: 1.615
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C08,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C08
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C11
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.064
chem comp atom.model cartn y: 20.529
chem comp atom.model cartn z: 2.092
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C08
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.154
chem comp atom.pdbx model cartn y ideal: 3.073
chem comp atom.pdbx model cartn z ideal: 2.838
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C09,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C09
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C12
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.073
chem comp atom.model cartn y: 23.001
chem comp atom.model cartn z: 2.632
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C09
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.854
chem comp atom.pdbx model cartn y ideal: 1.923
chem comp atom.pdbx model cartn z ideal: 0.722
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C15,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C15
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C13
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.903
chem comp atom.model cartn y: 20.607
chem comp atom.model cartn z: 7.985
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C15
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.380
chem comp atom.pdbx model cartn y ideal: -1.873
chem comp atom.pdbx model cartn z ideal: 0.340
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C16,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C16
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C14
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.755
chem comp atom.model cartn y: 19.861
chem comp atom.model cartn z: 8.969
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C16
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.085
chem comp atom.pdbx model cartn y ideal: -2.574
chem comp atom.pdbx model cartn z ideal: 0.178
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C17,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C17
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C15
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.203
chem comp atom.model cartn y: 19.619
chem comp atom.model cartn z: 10.328
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C17
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.150
chem comp atom.pdbx model cartn y ideal: -3.774
chem comp atom.pdbx model cartn z ideal: 0.849
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C18,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C18
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C16
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.856
chem comp atom.model cartn y: 18.933
chem comp atom.model cartn z: 11.244
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C18
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.358
chem comp atom.pdbx model cartn y ideal: -4.423
chem comp atom.pdbx model cartn z ideal: 0.694
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C19,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C19
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C17
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.202
chem comp atom.model cartn y: 18.352
chem comp atom.model cartn z: 10.917
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C19
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.335
chem comp atom.pdbx model cartn y ideal: -3.886
chem comp atom.pdbx model cartn z ideal: -0.126
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C20,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C20
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C18
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.919
chem comp atom.model cartn y: 17.554
chem comp atom.model cartn z: 11.998
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C20
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.652
chem comp atom.pdbx model cartn y ideal: -4.600
chem comp atom.pdbx model cartn z ideal: -0.291
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C24,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C24
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C19
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.687
chem comp atom.model cartn y: 18.512
chem comp atom.model cartn z: 9.682
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C24
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.107
chem comp atom.pdbx model cartn y ideal: -2.696
chem comp atom.pdbx model cartn z ideal: -0.794
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C25,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C25
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C20
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.893
chem comp atom.model cartn y: 19.286
chem comp atom.model cartn z: 8.637
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C25
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.902
chem comp atom.pdbx model cartn y ideal: -2.040
chem comp atom.pdbx model cartn z ideal: -0.651
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C27,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C27
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C21
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.005
chem comp atom.model cartn y: 21.271
chem comp atom.model cartn z: 7.016
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C27
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.500
chem comp atom.pdbx model cartn y ideal: -1.527
chem comp atom.pdbx model cartn z ideal: 0.608
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C29,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C29
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C22
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.948
chem comp atom.model cartn y: 22.664
chem comp atom.model cartn z: 5.044
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C29
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.612
chem comp atom.pdbx model cartn y ideal: 0.982
chem comp atom.pdbx model cartn z ideal: 0.627
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: R
chem comp atom.type symbol: C

C30,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C30
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C23
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.648
chem comp atom.model cartn y: 22.369
chem comp atom.model cartn z: 4.358
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C30
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.623
chem comp atom.pdbx model cartn y ideal: 1.133
chem comp atom.pdbx model cartn z ideal: -0.530
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C32,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C32
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C24
chem comp atom.charge: 0
chem comp atom.model cartn x: 0.897
chem comp atom.model cartn y: 23.572
chem comp atom.model cartn z: 4.082
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C32
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -7.049
chem comp atom.pdbx model cartn y ideal: 1.216
chem comp atom.pdbx model cartn z ideal: -0.730
chem comp atom.pdbx ordinal: 24
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C33,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C33
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C25
chem comp atom.charge: 0
chem comp atom.model cartn x: -0.387
chem comp atom.model cartn y: 23.773
chem comp atom.model cartn z: 4.863
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C33
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -8.343
chem comp atom.pdbx model cartn y ideal: 0.541
chem comp atom.pdbx model cartn z ideal: -0.271
chem comp atom.pdbx ordinal: 25
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C35,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C35
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C26
chem comp atom.charge: 0
chem comp atom.model cartn x: -2.084
chem comp atom.model cartn y: 22.563
chem comp atom.model cartn z: 3.838
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C35
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -9.365
chem comp atom.pdbx model cartn y ideal: 0.695
chem comp atom.pdbx model cartn z ideal: -2.461
chem comp atom.pdbx ordinal: 26
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C36,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C36
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C27
chem comp atom.charge: 0
chem comp atom.model cartn x: -1.793
chem comp atom.model cartn y: 22.342
chem comp atom.model cartn z: 6.204
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C36
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -10.754
chem comp atom.pdbx model cartn y ideal: 0.629
chem comp atom.pdbx model cartn z ideal: -0.478
chem comp atom.pdbx ordinal: 27
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C37,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C37
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C28
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.631
chem comp atom.model cartn y: 24.574
chem comp atom.model cartn z: 4.999
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C37
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.915
chem comp atom.pdbx model cartn y ideal: 1.232
chem comp atom.pdbx model cartn z ideal: 1.425
chem comp atom.pdbx ordinal: 28
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C38,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C38
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C29
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.942
chem comp atom.model cartn y: 24.003
chem comp atom.model cartn z: 5.453
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C38
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.462
chem comp atom.pdbx model cartn y ideal: 1.047
chem comp atom.pdbx model cartn z ideal: 1.913
chem comp atom.pdbx ordinal: 29
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C39,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C39
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C30
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.617
chem comp atom.model cartn y: 21.944
chem comp atom.model cartn z: 7.261
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C39
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.852
chem comp atom.pdbx model cartn y ideal: 1.786
chem comp atom.pdbx model cartn z ideal: -0.333
chem comp atom.pdbx ordinal: 30
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C40,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C40
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C31
chem comp atom.charge: 0
chem comp atom.model cartn x: 8.978
chem comp atom.model cartn y: 22.324
chem comp atom.model cartn z: 6.778
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C40
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.152
chem comp atom.pdbx model cartn y ideal: 2.731
chem comp atom.pdbx model cartn z ideal: -0.437
chem comp atom.pdbx ordinal: 31
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C42,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: C42
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: C32
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.615
chem comp atom.model cartn y: 24.230
chem comp atom.model cartn z: 2.516
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C42
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.657
chem comp atom.pdbx model cartn y ideal: 1.835
chem comp atom.pdbx model cartn z ideal: -0.406
chem comp atom.pdbx ordinal: 32
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

F21,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: F21
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: F1
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.636
chem comp atom.model cartn y: 16.250
chem comp atom.model cartn z: 11.768
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: F21
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.948
chem comp atom.pdbx model cartn y ideal: -5.308
chem comp atom.pdbx model cartn z ideal: 0.879
chem comp atom.pdbx ordinal: 33
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: F

F22,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: F22
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: F2
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.449
chem comp atom.model cartn y: 17.822
chem comp atom.model cartn z: 13.249
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: F22
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.568
chem comp atom.pdbx model cartn y ideal: -5.490
chem comp atom.pdbx model cartn z ideal: -1.367
chem comp atom.pdbx ordinal: 34
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: F

F23,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: F23
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: F3
chem comp atom.charge: 0
chem comp atom.model cartn x: 9.252
chem comp atom.model cartn y: 17.715
chem comp atom.model cartn z: 11.846
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: F23
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.662
chem comp atom.pdbx model cartn y ideal: -3.664
chem comp atom.pdbx model cartn z ideal: -0.538
chem comp atom.pdbx ordinal: 35
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: F

N12,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: N12
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: N1
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.873
chem comp atom.model cartn y: 22.081
chem comp atom.model cartn z: 5.049
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: N12
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.710
chem comp atom.pdbx model cartn y ideal: 0.313
chem comp atom.pdbx model cartn z ideal: 0.637
chem comp atom.pdbx ordinal: 36
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

N26,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: N26
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: N2
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.548
chem comp atom.model cartn y: 20.587
chem comp atom.model cartn z: 8.026
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: N26
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.584
chem comp atom.pdbx model cartn y ideal: -2.450
chem comp atom.pdbx model cartn z ideal: 0.494
chem comp atom.pdbx ordinal: 37
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

N28,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: N28
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: N3
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.088
chem comp atom.model cartn y: 21.795
chem comp atom.model cartn z: 6.304
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: N28
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.925
chem comp atom.pdbx model cartn y ideal: -0.309
chem comp atom.pdbx model cartn z ideal: 0.537
chem comp atom.pdbx ordinal: 38
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

N31,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: N31
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: N4
chem comp atom.charge: 0
chem comp atom.model cartn x: 1.814
chem comp atom.model cartn y: 23.372
chem comp atom.model cartn z: 4.838
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N31
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.918
chem comp atom.pdbx model cartn y ideal: 0.685
chem comp atom.pdbx model cartn z ideal: 0.043
chem comp atom.pdbx ordinal: 39
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

N34,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: N34
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: N5
chem comp atom.charge: 0
chem comp atom.model cartn x: -1.124
chem comp atom.model cartn y: 22.520
chem comp atom.model cartn z: 4.920
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N34
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -9.473
chem comp atom.pdbx model cartn y ideal: 1.072
chem comp atom.pdbx model cartn z ideal: -1.045
chem comp atom.pdbx ordinal: 40
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

N41,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: N41
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: N6
chem comp atom.charge: 0
chem comp atom.model cartn x: 9.168
chem comp atom.model cartn y: 22.521
chem comp atom.model cartn z: 5.526
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: N41
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.369
chem comp atom.pdbx model cartn y ideal: 2.433
chem comp atom.pdbx model cartn z ideal: -0.007
chem comp atom.pdbx ordinal: 41
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

O10,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: O10
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: O1
chem comp atom.charge: 0
chem comp atom.model cartn x: 8.236
chem comp atom.model cartn y: 22.689
chem comp atom.model cartn z: 3.297
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O10
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.895
chem comp atom.pdbx model cartn y ideal: 0.987
chem comp atom.pdbx model cartn z ideal: 0.950
chem comp atom.pdbx ordinal: 42
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

H011,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H011
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H1
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.933
chem comp atom.model cartn y: 27.576
chem comp atom.model cartn z: 0.245
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H011
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.620
chem comp atom.pdbx model cartn y ideal: 4.819
chem comp atom.pdbx model cartn z ideal: -2.128
chem comp atom.pdbx ordinal: 43
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H012,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H012
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.417
chem comp atom.model cartn y: 26.578
chem comp atom.model cartn z: 0.417
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H012
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.970
chem comp atom.pdbx model cartn y ideal: 3.871
chem comp atom.pdbx model cartn z ideal: -3.593
chem comp atom.pdbx ordinal: 44
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H013,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H013
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H3
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.012
chem comp atom.model cartn y: 25.946
chem comp atom.model cartn z: -0.506
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H013
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.294
chem comp atom.pdbx model cartn y ideal: 4.031
chem comp atom.pdbx model cartn z ideal: -3.016
chem comp atom.pdbx ordinal: 45
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H021,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H021
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H4
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.663
chem comp atom.model cartn y: 25.871
chem comp atom.model cartn z: 1.554
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H021
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.227
chem comp atom.pdbx model cartn y ideal: 1.808
chem comp atom.pdbx model cartn z ideal: -2.435
chem comp atom.pdbx ordinal: 46
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H033,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H033
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H5
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.707
chem comp atom.model cartn y: 26.340
chem comp atom.model cartn z: 3.761
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H033
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 8.258
chem comp atom.pdbx model cartn y ideal: 3.438
chem comp atom.pdbx model cartn z ideal: -0.843
chem comp atom.pdbx ordinal: 47
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H031,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H031
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H6
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.213
chem comp atom.model cartn y: 26.868
chem comp atom.model cartn z: 2.937
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H031
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 8.098
chem comp atom.pdbx model cartn y ideal: 1.666
chem comp atom.pdbx model cartn z ideal: -0.815
chem comp atom.pdbx ordinal: 48
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H032,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H032
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H7
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.696
chem comp atom.model cartn y: 27.805
chem comp atom.model cartn z: 2.723
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H032
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 8.608
chem comp atom.pdbx model cartn y ideal: 2.490
chem comp atom.pdbx model cartn z ideal: -2.308
chem comp atom.pdbx ordinal: 49
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H051,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H051
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H8
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.841
chem comp atom.model cartn y: 23.689
chem comp atom.model cartn z: 0.542
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H051
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.569
chem comp atom.pdbx model cartn y ideal: 4.570
chem comp atom.pdbx model cartn z ideal: 0.079
chem comp atom.pdbx ordinal: 50
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H061,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H061
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H9
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.820
chem comp atom.model cartn y: 21.306
chem comp atom.model cartn z: 0.688
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H061
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.141
chem comp atom.pdbx model cartn y ideal: 4.736
chem comp atom.pdbx model cartn z ideal: 2.076
chem comp atom.pdbx ordinal: 51
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H081,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H081
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H10
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.796
chem comp atom.model cartn y: 20.402
chem comp atom.model cartn z: 1.281
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H081
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.267
chem comp atom.pdbx model cartn y ideal: 3.661
chem comp atom.pdbx model cartn z ideal: 2.602
chem comp atom.pdbx ordinal: 52
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H082,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H082
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H11
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.579
chem comp atom.model cartn y: 20.472
chem comp atom.model cartn z: 3.063
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H082
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.853
chem comp atom.pdbx model cartn y ideal: 2.074
chem comp atom.pdbx model cartn z ideal: 3.154
chem comp atom.pdbx ordinal: 53
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H083,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H083
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H12
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.307
chem comp atom.model cartn y: 19.733
chem comp atom.model cartn z: 2.031
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H083
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.708
chem comp atom.pdbx model cartn y ideal: 3.557
chem comp atom.pdbx model cartn z ideal: 3.642
chem comp atom.pdbx ordinal: 54
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H171,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H171
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H13
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.231
chem comp atom.model cartn y: 20.020
chem comp atom.model cartn z: 10.574
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H171
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.612
chem comp atom.pdbx model cartn y ideal: -4.194
chem comp atom.pdbx model cartn z ideal: 1.489
chem comp atom.pdbx ordinal: 55
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H181,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H181
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H14
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.426
chem comp atom.model cartn y: 18.789
chem comp atom.model cartn z: 12.224
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H181
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.541
chem comp atom.pdbx model cartn y ideal: -5.352
chem comp atom.pdbx model cartn z ideal: 1.213
chem comp atom.pdbx ordinal: 56
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H241,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H241
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H15
chem comp atom.charge: 0
chem comp atom.model cartn x: 8.647
chem comp atom.model cartn y: 18.090
chem comp atom.model cartn z: 9.423
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H241
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.874
chem comp atom.pdbx model cartn y ideal: -2.282
chem comp atom.pdbx model cartn z ideal: -1.433
chem comp atom.pdbx ordinal: 57
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H251,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H251
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H16
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.263
chem comp atom.model cartn y: 19.363
chem comp atom.model cartn z: 7.625
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H251
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.724
chem comp atom.pdbx model cartn y ideal: -1.114
chem comp atom.pdbx model cartn z ideal: -1.177
chem comp atom.pdbx ordinal: 58
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H271,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H271
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H17
chem comp atom.charge: 0
chem comp atom.model cartn x: 1.955
chem comp atom.model cartn y: 21.393
chem comp atom.model cartn z: 6.796
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H271
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.555
chem comp atom.pdbx model cartn y ideal: -1.711
chem comp atom.pdbx model cartn z ideal: 0.743
chem comp atom.pdbx ordinal: 59
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H291,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H291
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H18
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.786
chem comp atom.model cartn y: 22.457
chem comp atom.model cartn z: 4.363
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H291
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.889
chem comp atom.pdbx model cartn y ideal: 1.797
chem comp atom.pdbx model cartn z ideal: 0.610
chem comp atom.pdbx ordinal: 60
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H301,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H301
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H19
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.271
chem comp atom.model cartn y: 21.373
chem comp atom.model cartn z: 4.635
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H301
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.687
chem comp atom.pdbx model cartn y ideal: 2.175
chem comp atom.pdbx model cartn z ideal: -0.845
chem comp atom.pdbx ordinal: 61
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H302,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H302
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H20
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.754
chem comp atom.model cartn y: 22.430
chem comp atom.model cartn z: 3.265
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H302
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.339
chem comp atom.pdbx model cartn y ideal: 0.498
chem comp atom.pdbx model cartn z ideal: -1.369
chem comp atom.pdbx ordinal: 62
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H322,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H322
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H21
chem comp atom.charge: 0
chem comp atom.model cartn x: 1.106
chem comp atom.model cartn y: 24.473
chem comp atom.model cartn z: 3.487
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H322
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.890
chem comp atom.pdbx model cartn y ideal: 1.015
chem comp atom.pdbx model cartn z ideal: -1.790
chem comp atom.pdbx ordinal: 63
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H321,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H321
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H22
chem comp atom.charge: 0
chem comp atom.model cartn x: 0.783
chem comp atom.model cartn y: 22.708
chem comp atom.model cartn z: 3.411
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H321
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -7.124
chem comp atom.pdbx model cartn y ideal: 2.292
chem comp atom.pdbx model cartn z ideal: -0.572
chem comp atom.pdbx ordinal: 64
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H332,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H332
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H23
chem comp atom.charge: 0
chem comp atom.model cartn x: -0.147
chem comp atom.model cartn y: 24.103
chem comp atom.model cartn z: 5.884
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H332
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -8.267
chem comp atom.pdbx model cartn y ideal: -0.535
chem comp atom.pdbx model cartn z ideal: -0.430
chem comp atom.pdbx ordinal: 65
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H331,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H331
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H24
chem comp atom.charge: 0
chem comp atom.model cartn x: -1.002
chem comp atom.model cartn y: 24.537
chem comp atom.model cartn z: 4.366
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H331
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -8.501
chem comp atom.pdbx model cartn y ideal: 0.742
chem comp atom.pdbx model cartn z ideal: 0.788
chem comp atom.pdbx ordinal: 66
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H351,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H351
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H25
chem comp atom.charge: 0
chem comp atom.model cartn x: -2.673
chem comp atom.model cartn y: 21.634
chem comp atom.model cartn z: 3.833
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H351
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -9.361
chem comp atom.pdbx model cartn y ideal: -0.392
chem comp atom.pdbx model cartn z ideal: -2.548
chem comp atom.pdbx ordinal: 67
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H353,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H353
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H26
chem comp atom.charge: 0
chem comp atom.model cartn x: -2.756
chem comp atom.model cartn y: 23.423
chem comp atom.model cartn z: 3.978
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H353
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -10.214
chem comp atom.pdbx model cartn y ideal: 1.101
chem comp atom.pdbx model cartn z ideal: -3.011
chem comp atom.pdbx ordinal: 68
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H352,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H352
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H27
chem comp atom.charge: 0
chem comp atom.model cartn x: -1.553
chem comp atom.model cartn y: 22.665
chem comp atom.model cartn z: 2.880
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H352
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -8.439
chem comp atom.pdbx model cartn y ideal: 1.095
chem comp atom.pdbx model cartn z ideal: -2.874
chem comp atom.pdbx ordinal: 69
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H363,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H363
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H28
chem comp atom.charge: 0
chem comp atom.model cartn x: -1.043
chem comp atom.model cartn y: 22.313
chem comp atom.model cartn z: 7.008
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H363
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -10.837
chem comp atom.pdbx model cartn y ideal: 0.982
chem comp atom.pdbx model cartn z ideal: 0.549
chem comp atom.pdbx ordinal: 70
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H361,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H361
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H29
chem comp atom.charge: 0
chem comp atom.model cartn x: -2.483
chem comp atom.model cartn y: 23.181
chem comp atom.model cartn z: 6.377
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H361
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -11.573
chem comp atom.pdbx model cartn y ideal: 1.036
chem comp atom.pdbx model cartn z ideal: -1.070
chem comp atom.pdbx ordinal: 71
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H362,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H362
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H30
chem comp atom.charge: 0
chem comp atom.model cartn x: -2.358
chem comp atom.model cartn y: 21.398
chem comp atom.model cartn z: 6.195
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H362
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -10.800
chem comp atom.pdbx model cartn y ideal: -0.460
chem comp atom.pdbx model cartn z ideal: -0.494
chem comp atom.pdbx ordinal: 72
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H372,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H372
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H31
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.739
chem comp atom.model cartn y: 25.114
chem comp atom.model cartn z: 4.047
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H372
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.603
chem comp atom.pdbx model cartn y ideal: 0.672
chem comp atom.pdbx model cartn z ideal: 2.057
chem comp atom.pdbx ordinal: 73
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H371,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H371
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H32
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.205
chem comp atom.model cartn y: 25.248
chem comp atom.model cartn z: 5.757
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H371
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.182
chem comp atom.pdbx model cartn y ideal: 2.289
chem comp atom.pdbx model cartn z ideal: 1.417
chem comp atom.pdbx ordinal: 74
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H382,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H382
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H33
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.777
chem comp atom.model cartn y: 24.548
chem comp atom.model cartn z: 4.987
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H382
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.368
chem comp atom.pdbx model cartn y ideal: 0.119
chem comp atom.pdbx model cartn z ideal: 2.477
chem comp atom.pdbx ordinal: 75
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H381,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H381
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H34
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.027
chem comp atom.model cartn y: 24.068
chem comp atom.model cartn z: 6.548
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H381
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.158
chem comp atom.pdbx model cartn y ideal: 1.895
chem comp atom.pdbx model cartn z ideal: 2.526
chem comp atom.pdbx ordinal: 76
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H391,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H391
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H35
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.444
chem comp atom.model cartn y: 21.793
chem comp atom.model cartn z: 8.316
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H391
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.853
chem comp atom.pdbx model cartn y ideal: 2.003
chem comp atom.pdbx model cartn z ideal: -0.676
chem comp atom.pdbx ordinal: 77
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H401,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H401
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H36
chem comp atom.charge: 0
chem comp atom.model cartn x: 9.794
chem comp atom.model cartn y: 22.432
chem comp atom.model cartn z: 7.477
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H401
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.054
chem comp atom.pdbx model cartn y ideal: 3.701
chem comp atom.pdbx model cartn z ideal: -0.863
chem comp atom.pdbx ordinal: 78
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H421,2IR
type: chem comp atom
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
chem comp atom.atom id: H421
chem comp atom.comp id: 2IR
chem comp atom.alt atom id: H37
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.148
chem comp atom.model cartn y: 25.047
chem comp atom.model cartn z: 2.980
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H421
chem comp atom.pdbx component comp id: 2IR
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.520
chem comp atom.pdbx model cartn y ideal: 1.023
chem comp atom.pdbx model cartn z ideal: -1.105
chem comp atom.pdbx ordinal: 79
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

C01,C02,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C01
chem comp bond.atom id 2: C02
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 1
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C05,C06,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C05
chem comp bond.atom id 2: C06
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 2
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C05,C04,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C05
chem comp bond.atom id 2: C04
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 3
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C06,C07,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C06
chem comp bond.atom id 2: C07
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 4
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C02,C04,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C02
chem comp bond.atom id 2: C04
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 5
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C02,C03,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C02
chem comp bond.atom id 2: C03
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 6
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C04,C42,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C04
chem comp bond.atom id 2: C42
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 7
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C07,C08,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C07
chem comp bond.atom id 2: C08
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 8
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C07,C09,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C07
chem comp bond.atom id 2: C09
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 9
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C42,C09,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C42
chem comp bond.atom id 2: C09
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 10
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C09,O10,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C09
chem comp bond.atom id 2: O10
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 11
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O10,C11,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: O10
chem comp bond.atom id 2: C11
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 12
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C35,N34,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C35
chem comp bond.atom id 2: N34
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 13
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C32,N31,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C32
chem comp bond.atom id 2: N31
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 14
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C32,C33,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C32
chem comp bond.atom id 2: C33
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C30,N31,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: N31
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C30,C29,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: C29
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 17
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C11,N12,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: N12
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 18
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C11,N41,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: N41
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 19
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N31,C37,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: N31
chem comp bond.atom id 2: C37
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 20
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C33,N34,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C33
chem comp bond.atom id 2: N34
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 21
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N34,C36,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: N34
chem comp bond.atom id 2: C36
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 22
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C37,C38,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C37
chem comp bond.atom id 2: C38
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 23
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C29,C38,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C29
chem comp bond.atom id 2: C38
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 24
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C29,N28,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C29
chem comp bond.atom id 2: N28
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 25
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N12,C13,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: N12
chem comp bond.atom id 2: C13
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 26
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N41,C40,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: N41
chem comp bond.atom id 2: C40
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 27
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

N28,C14,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: N28
chem comp bond.atom id 2: C14
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 28
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N28,C27,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: N28
chem comp bond.atom id 2: C27
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 29
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C13,C14,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: C14
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 30
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C13,C39,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: C39
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 31
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C40,C39,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C40
chem comp bond.atom id 2: C39
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 32
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C14,C15,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: C15
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 33
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C27,N26,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C27
chem comp bond.atom id 2: N26
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 34
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C15,N26,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: N26
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 35
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C15,C16,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: C16
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 36
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C25,C16,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C25
chem comp bond.atom id 2: C16
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 37
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C25,C24,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C25
chem comp bond.atom id 2: C24
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 38
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C16,C17,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: C17
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 39
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C24,C19,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C24
chem comp bond.atom id 2: C19
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 40
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C17,C18,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: C18
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 41
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C19,C18,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: C18
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 42
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C19,C20,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: C20
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 43
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

F21,C20,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: F21
chem comp bond.atom id 2: C20
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 44
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

F23,C20,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: F23
chem comp bond.atom id 2: C20
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 45
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C20,F22,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: F22
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 46
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C01,H011,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C01
chem comp bond.atom id 2: H011
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 47
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C01,H012,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C01
chem comp bond.atom id 2: H012
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 48
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C01,H013,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C01
chem comp bond.atom id 2: H013
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 49
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C02,H021,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C02
chem comp bond.atom id 2: H021
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 50
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C03,H033,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C03
chem comp bond.atom id 2: H033
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 51
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C03,H031,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C03
chem comp bond.atom id 2: H031
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 52
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C03,H032,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C03
chem comp bond.atom id 2: H032
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 53
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C05,H051,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C05
chem comp bond.atom id 2: H051
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 54
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C06,H061,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C06
chem comp bond.atom id 2: H061
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 55
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C08,H081,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C08
chem comp bond.atom id 2: H081
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 56
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C08,H082,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C08
chem comp bond.atom id 2: H082
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 57
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C08,H083,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C08
chem comp bond.atom id 2: H083
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 58
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C17,H171,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: H171
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 59
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C18,H181,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C18
chem comp bond.atom id 2: H181
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 60
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C24,H241,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C24
chem comp bond.atom id 2: H241
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 61
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C25,H251,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C25
chem comp bond.atom id 2: H251
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 62
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C27,H271,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C27
chem comp bond.atom id 2: H271
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 63
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C29,H291,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C29
chem comp bond.atom id 2: H291
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 64
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C30,H301,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: H301
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 65
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C30,H302,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: H302
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 66
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C32,H322,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C32
chem comp bond.atom id 2: H322
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 67
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C32,H321,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C32
chem comp bond.atom id 2: H321
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 68
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C33,H332,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C33
chem comp bond.atom id 2: H332
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 69
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C33,H331,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C33
chem comp bond.atom id 2: H331
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 70
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C35,H351,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C35
chem comp bond.atom id 2: H351
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 71
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C35,H353,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C35
chem comp bond.atom id 2: H353
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 72
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C35,H352,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C35
chem comp bond.atom id 2: H352
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 73
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C36,H363,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C36
chem comp bond.atom id 2: H363
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 74
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C36,H361,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C36
chem comp bond.atom id 2: H361
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 75
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C36,H362,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C36
chem comp bond.atom id 2: H362
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 76
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C37,H372,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C37
chem comp bond.atom id 2: H372
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 77
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C37,H371,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C37
chem comp bond.atom id 2: H371
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 78
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C38,H382,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C38
chem comp bond.atom id 2: H382
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 79
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C38,H381,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C38
chem comp bond.atom id 2: H381
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 80
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C39,H391,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C39
chem comp bond.atom id 2: H391
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 81
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C40,H401,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C40
chem comp bond.atom id 2: H401
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 82
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C42,H421,2IR
type: chem comp bond
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/2IR/chem_comp_atom/,
chem comp bond.atom id 1: C42
chem comp bond.atom id 2: H421
chem comp bond.comp id: 2IR
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 83
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

Create component,2IR,2021-06-29
type: pdbx chem comp audit
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: 2IR
pdbx chem comp audit.date: 2021-06-29
pdbx chem comp audit.processing site: RCSB

Initial release,2IR,2022-01-19
type: pdbx chem comp audit
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
pdbx chem comp audit.action type: Initial release
pdbx chem comp audit.comp id: 2IR
pdbx chem comp audit.date: 2022-01-19
pdbx chem comp audit.processing site: RCSB

2IR,ACDLabs,12.01,SMILES
type: pdbx chem comp descriptor
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 2IR
pdbx chem comp descriptor.program: ACDLabs
pdbx chem comp descriptor.program version: 12.01
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: CN(C)CCN1CCC(C1)n1cnc(c2ccc(cc2)C(F)(F)F)c1c1ccnc(Oc2cc(ccc2C)C(C)C)n1

2IR,InChI,1.03,InChI
type: pdbx chem comp descriptor
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 2IR
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChI
pdbx chem comp descriptor.descriptor: InChI=1S/C32H37F3N6O/c1-21(2)24-7-6-22(3)28(18-24)42-31-36-14-12-27(38-31)30-29(23-8-10-25(11-9-23)32(33,34)35)37-20-41(30)26-13-15-40(19-26)17-16-39(4)5/h6-12,14,18,20-21,26H,13,15-17,19H2,1-5H3/t26-/m1/s1

2IR,InChI,1.03,InChIKey
type: pdbx chem comp descriptor
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 2IR
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChIKey
pdbx chem comp descriptor.descriptor: DVEBRKLPVWPNPS-AREMUKBSSA-N

2IR,CACTVS,3.385,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 2IR
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.385
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[C@@H]5CCN(CCN(C)C)C5)c1

2IR,CACTVS,3.385,SMILES
type: pdbx chem comp descriptor
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 2IR
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.385
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[CH]5CCN(CCN(C)C)C5)c1

2IR,OpenEye OEToolkits,2.0.7,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 2IR
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 2.0.7
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3[C@@H]4CCN(C4)CCN(C)C)c5ccc(cc5)C(F)(F)F)C(C)C

2IR,OpenEye OEToolkits,2.0.7,SMILES
type: pdbx chem comp descriptor
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 2IR
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 2.0.7
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: Cc1ccc(cc1Oc2nccc(n2)c3c(ncn3C4CCN(C4)CCN(C)C)c5ccc(cc5)C(F)(F)F)C(C)C

2IR,ACDLabs,12.01,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: 2IR
pdbx chem comp identifier.program: ACDLabs
pdbx chem comp identifier.program version: 12.01
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine

2IR,OpenEye OEToolkits,2.0.7,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: 2IR
pdbx chem comp identifier.program: OpenEye OEToolkits
pdbx chem comp identifier.program version: 2.0.7
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: ~{N},~{N}-dimethyl-2-[(3~{R})-3-[5-[2-(2-methyl-5-propan-2-yl-phenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine