3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
type: datablock
datablock name: M4R
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

M4R
type: chem comp
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
chem comp.id: M4R
chem comp.formula: C22 H24 N4 O
chem comp.formula weight: 360.452
chem comp.name: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
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: 2017-02-02
chem comp.pdbx model coordinates db code: 5UNY
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2017-04-28
chem comp.pdbx processing site: RCSB
chem comp.pdbx release status: REL
chem comp.pdbx type: HETAIN
chem comp.three letter code: M4R
chem comp.type: non-polymer

N28,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: N28
chem comp atom.comp id: M4R
chem comp atom.alt atom id: N1
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.629
chem comp atom.model cartn y: 6.625
chem comp atom.model cartn z: 23.622
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N28
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.405
chem comp atom.pdbx model cartn y ideal: -3.881
chem comp atom.pdbx model cartn z ideal: -1.837
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

C27,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C27
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.319
chem comp atom.model cartn y: 5.931
chem comp atom.model cartn z: 24.247
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C27
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.011
chem comp atom.pdbx model cartn y ideal: -3.005
chem comp atom.pdbx model cartn z ideal: -1.231
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C23,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C23
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.130
chem comp atom.model cartn y: 5.214
chem comp atom.model cartn z: 24.944
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C23
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.516
chem comp atom.pdbx model cartn y ideal: -1.900
chem comp atom.pdbx model cartn z ideal: -0.466
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C24,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C24
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.711
chem comp atom.model cartn y: 4.666
chem comp atom.model cartn z: 26.158
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: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.406
chem comp atom.pdbx model cartn y ideal: -1.022
chem comp atom.pdbx model cartn z ideal: 0.156
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C25,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C25
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.596
chem comp atom.model cartn y: 3.880
chem comp atom.model cartn z: 26.901
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: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.925
chem comp atom.pdbx model cartn y ideal: 0.041
chem comp atom.pdbx model cartn z ideal: 0.891
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C29,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C29
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.182
chem comp atom.model cartn y: 3.272
chem comp atom.model cartn z: 28.229
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: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.887
chem comp atom.pdbx model cartn y ideal: 0.988
chem comp atom.pdbx model cartn z ideal: 1.562
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C30,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C30
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.198
chem comp atom.model cartn y: 2.115
chem comp atom.model cartn z: 28.066
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: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.227
chem comp atom.pdbx model cartn y ideal: 2.132
chem comp atom.pdbx model cartn z ideal: 0.605
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: R
chem comp atom.type symbol: C

C31,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C31
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C7
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.373
chem comp atom.model cartn y: 1.342
chem comp atom.model cartn z: 26.757
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C31
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.104
chem comp atom.pdbx model cartn y ideal: 3.157
chem comp atom.pdbx model cartn z ideal: 1.327
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

N32,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: N32
chem comp atom.comp id: M4R
chem comp atom.alt atom id: N2
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.398
chem comp atom.model cartn y: 1.200
chem comp atom.model cartn z: 29.206
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N32
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.951
chem comp atom.pdbx model cartn y ideal: 1.600
chem comp atom.pdbx model cartn z ideal: -0.557
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

C33,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C33
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C8
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.495
chem comp atom.model cartn y: 0.044
chem comp atom.model cartn z: 29.100
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: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.784
chem comp atom.pdbx model cartn y ideal: 2.474
chem comp atom.pdbx model cartn z ideal: -1.726
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C22,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C22
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C9
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.422
chem comp atom.model cartn y: 4.973
chem comp atom.model cartn z: 24.480
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C22
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.141
chem comp atom.pdbx model cartn y ideal: -1.693
chem comp atom.pdbx model cartn z ideal: -0.345
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C21,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C21
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C10
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.300
chem comp atom.model cartn y: 4.198
chem comp atom.model cartn z: 25.225
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C21
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.669
chem comp atom.pdbx model cartn y ideal: -0.622
chem comp atom.pdbx model cartn z ideal: 0.395
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C26,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C26
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C11
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.889
chem comp atom.model cartn y: 3.653
chem comp atom.model cartn z: 26.431
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C26
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.562
chem comp atom.pdbx model cartn y ideal: 0.242
chem comp atom.pdbx model cartn z ideal: 1.015
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O13,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: O13
chem comp atom.comp id: M4R
chem comp atom.alt atom id: O1
chem comp atom.charge: 0
chem comp atom.model cartn x: 8.559
chem comp atom.model cartn y: 3.978
chem comp atom.model cartn z: 24.755
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O13
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.331
chem comp atom.pdbx model cartn y ideal: -0.416
chem comp atom.pdbx model cartn z ideal: 0.516
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C12,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C12
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C12
chem comp atom.charge: 0
chem comp atom.model cartn x: 9.635
chem comp atom.model cartn y: 3.609
chem comp atom.model cartn z: 25.610
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C12
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.530
chem comp atom.pdbx model cartn y ideal: -1.344
chem comp atom.pdbx model cartn z ideal: -0.148
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C08,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C08
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C13
chem comp atom.charge: 0
chem comp atom.model cartn x: 10.771
chem comp atom.model cartn y: 3.216
chem comp atom.model cartn z: 24.698
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C08
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.966
chem comp atom.pdbx model cartn y ideal: -0.959
chem comp atom.pdbx model cartn z ideal: 0.096
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C09,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C09
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C14
chem comp atom.charge: 0
chem comp atom.model cartn x: 11.548
chem comp atom.model cartn y: 2.099
chem comp atom.model cartn z: 24.986
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: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.588
chem comp atom.pdbx model cartn y ideal: -0.108
chem comp atom.pdbx model cartn z ideal: -0.766
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C07,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C07
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C15
chem comp atom.charge: 0
chem comp atom.model cartn x: 11.015
chem comp atom.model cartn y: 3.967
chem comp atom.model cartn z: 23.553
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: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.639
chem comp atom.pdbx model cartn y ideal: -1.482
chem comp atom.pdbx model cartn z ideal: 1.197
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C06,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C06
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C16
chem comp atom.charge: 0
chem comp atom.model cartn x: 12.049
chem comp atom.model cartn y: 3.608
chem comp atom.model cartn z: 22.698
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: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.939
chem comp atom.pdbx model cartn y ideal: -1.158
chem comp atom.pdbx model cartn z ideal: 1.442
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C05,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C05
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C17
chem comp atom.charge: 0
chem comp atom.model cartn x: 12.833
chem comp atom.model cartn y: 2.494
chem comp atom.model cartn z: 22.981
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: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.611
chem comp atom.pdbx model cartn y ideal: -0.284
chem comp atom.pdbx model cartn z ideal: 0.573
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C04,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C04
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C18
chem comp atom.charge: 0
chem comp atom.model cartn x: 13.867
chem comp atom.model cartn y: 2.121
chem comp atom.model cartn z: 22.128
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: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.957
chem comp atom.pdbx model cartn y ideal: 0.075
chem comp atom.pdbx model cartn z ideal: 0.793
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C11,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C11
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C19
chem comp atom.charge: 0
chem comp atom.model cartn x: 14.146
chem comp atom.model cartn y: 2.913
chem comp atom.model cartn z: 20.871
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C11
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.719
chem comp atom.pdbx model cartn y ideal: -0.469
chem comp atom.pdbx model cartn z ideal: 1.973
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C03,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C03
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C20
chem comp atom.charge: 0
chem comp atom.model cartn x: 14.637
chem comp atom.model cartn y: 1.007
chem comp atom.model cartn z: 22.445
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C03
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.550
chem comp atom.pdbx model cartn y ideal: 0.928
chem comp atom.pdbx model cartn z ideal: -0.089
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C02,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C02
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C21
chem comp atom.charge: 0
chem comp atom.model cartn x: 14.354
chem comp atom.model cartn y: 0.286
chem comp atom.model cartn z: 23.610
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C02
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.821
chem comp atom.pdbx model cartn y ideal: 1.423
chem comp atom.pdbx model cartn z ideal: -1.180
chem comp atom.pdbx ordinal: 24
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

N02,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: N02
chem comp atom.comp id: M4R
chem comp atom.alt atom id: N3
chem comp atom.charge: 0
chem comp atom.model cartn x: 15.094
chem comp atom.model cartn y: -0.807
chem comp atom.model cartn z: 23.934
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N02
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.438
chem comp atom.pdbx model cartn y ideal: 2.290
chem comp atom.pdbx model cartn z ideal: -2.069
chem comp atom.pdbx ordinal: 25
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

N01,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: N01
chem comp atom.comp id: M4R
chem comp atom.alt atom id: N4
chem comp atom.charge: 0
chem comp atom.model cartn x: 13.340
chem comp atom.model cartn y: 0.669
chem comp atom.model cartn z: 24.423
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: N01
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.564
chem comp atom.pdbx model cartn y ideal: 1.083
chem comp atom.pdbx model cartn z ideal: -1.380
chem comp atom.pdbx ordinal: 26
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

C10,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: C10
chem comp atom.comp id: M4R
chem comp atom.alt atom id: C22
chem comp atom.charge: 0
chem comp atom.model cartn x: 12.583
chem comp atom.model cartn y: 1.746
chem comp atom.model cartn z: 24.133
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C10
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.927
chem comp atom.pdbx model cartn y ideal: 0.254
chem comp atom.pdbx model cartn z ideal: -0.544
chem comp atom.pdbx ordinal: 27
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

H1,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H1
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H1
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.710
chem comp atom.model cartn y: 4.848
chem comp atom.model cartn z: 26.520
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H1
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.471
chem comp atom.pdbx model cartn y ideal: -1.176
chem comp atom.pdbx model cartn z ideal: 0.062
chem comp atom.pdbx ordinal: 28
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H2
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.081
chem comp atom.model cartn y: 2.900
chem comp atom.model cartn z: 28.741
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H2
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.429
chem comp atom.pdbx model cartn y ideal: 1.392
chem comp atom.pdbx model cartn z ideal: 2.464
chem comp atom.pdbx ordinal: 29
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H3,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H3
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H3
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.708
chem comp atom.model cartn y: 4.053
chem comp atom.model cartn z: 28.841
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H3
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.799
chem comp atom.pdbx model cartn y ideal: 0.452
chem comp atom.pdbx model cartn z ideal: 1.826
chem comp atom.pdbx ordinal: 30
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H4,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H4
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H4
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.175
chem comp atom.model cartn y: 2.518
chem comp atom.model cartn z: 28.100
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H4
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.307
chem comp atom.pdbx model cartn y ideal: 2.612
chem comp atom.pdbx model cartn z ideal: 0.272
chem comp atom.pdbx ordinal: 31
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H5,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H5
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H5
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.634
chem comp atom.model cartn y: 0.528
chem comp atom.model cartn z: 26.710
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H5
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.567
chem comp atom.pdbx model cartn y ideal: 3.552
chem comp atom.pdbx model cartn z ideal: 2.190
chem comp atom.pdbx ordinal: 32
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H6,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H6
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H6
chem comp atom.charge: 0
chem comp atom.model cartn x: 4.223
chem comp atom.model cartn y: 2.023
chem comp atom.model cartn z: 25.906
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H6
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 7.024
chem comp atom.pdbx model cartn y ideal: 2.677
chem comp atom.pdbx model cartn z ideal: 1.661
chem comp atom.pdbx ordinal: 33
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H7,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H7
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H7
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.388
chem comp atom.model cartn y: 0.919
chem comp atom.model cartn z: 26.714
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H7
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.346
chem comp atom.pdbx model cartn y ideal: 3.973
chem comp atom.pdbx model cartn z ideal: 0.646
chem comp atom.pdbx ordinal: 34
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H8,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H8
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H8
chem comp atom.charge: 0
chem comp atom.model cartn x: 5.345
chem comp atom.model cartn y: 0.879
chem comp atom.model cartn z: 29.209
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H8
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.928
chem comp atom.pdbx model cartn y ideal: 1.465
chem comp atom.pdbx model cartn z ideal: -0.344
chem comp atom.pdbx ordinal: 35
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H10,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H10
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H10
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.656
chem comp atom.model cartn y: -0.628
chem comp atom.model cartn z: 29.956
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H10
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.725
chem comp atom.pdbx model cartn y ideal: 2.546
chem comp atom.pdbx model cartn z ideal: -1.977
chem comp atom.pdbx ordinal: 36
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H11,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H11
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H11
chem comp atom.charge: 0
chem comp atom.model cartn x: 2.452
chem comp atom.model cartn y: 0.393
chem comp atom.model cartn z: 29.099
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H11
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.171
chem comp atom.pdbx model cartn y ideal: 3.466
chem comp atom.pdbx model cartn z ideal: -1.497
chem comp atom.pdbx ordinal: 37
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H12,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H12
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H12
chem comp atom.charge: 0
chem comp atom.model cartn x: 3.701
chem comp atom.model cartn y: -0.498
chem comp atom.model cartn z: 28.165
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H12
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.330
chem comp atom.pdbx model cartn y ideal: 2.057
chem comp atom.pdbx model cartn z ideal: -2.572
chem comp atom.pdbx ordinal: 38
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H13,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H13
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H13
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.741
chem comp atom.model cartn y: 5.391
chem comp atom.model cartn z: 23.537
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H13
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.447
chem comp atom.pdbx model cartn y ideal: -2.365
chem comp atom.pdbx model cartn z ideal: -0.828
chem comp atom.pdbx ordinal: 39
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H14,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H14
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H14
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.573
chem comp atom.model cartn y: 3.050
chem comp atom.model cartn z: 27.009
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H14
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.191
chem comp atom.pdbx model cartn y ideal: 1.076
chem comp atom.pdbx model cartn z ideal: 1.591
chem comp atom.pdbx ordinal: 40
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H15,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H15
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H15
chem comp atom.charge: 0
chem comp atom.model cartn x: 9.344
chem comp atom.model cartn y: 2.760
chem comp atom.model cartn z: 26.247
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H15
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.326
chem comp atom.pdbx model cartn y ideal: -1.327
chem comp atom.pdbx model cartn z ideal: -1.219
chem comp atom.pdbx ordinal: 41
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H16,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H16
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H16
chem comp atom.charge: 0
chem comp atom.model cartn x: 9.929
chem comp atom.model cartn y: 4.459
chem comp atom.model cartn z: 26.243
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H16
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.352
chem comp atom.pdbx model cartn y ideal: -2.347
chem comp atom.pdbx model cartn z ideal: 0.240
chem comp atom.pdbx ordinal: 42
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H17,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H17
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H17
chem comp atom.charge: 0
chem comp atom.model cartn x: 11.347
chem comp atom.model cartn y: 1.510
chem comp atom.model cartn z: 25.869
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H17
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.054
chem comp atom.pdbx model cartn y ideal: 0.286
chem comp atom.pdbx model cartn z ideal: -1.618
chem comp atom.pdbx ordinal: 43
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H18,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H18
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H18
chem comp atom.charge: 0
chem comp atom.model cartn x: 10.402
chem comp atom.model cartn y: 4.827
chem comp atom.model cartn z: 23.329
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H18
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.123
chem comp atom.pdbx model cartn y ideal: -2.155
chem comp atom.pdbx model cartn z ideal: 1.867
chem comp atom.pdbx ordinal: 44
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H19,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H19
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H19
chem comp atom.charge: 0
chem comp atom.model cartn x: 12.245
chem comp atom.model cartn y: 4.194
chem comp atom.model cartn z: 21.812
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H19
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.451
chem comp atom.pdbx model cartn y ideal: -1.574
chem comp atom.pdbx model cartn z ideal: 2.296
chem comp atom.pdbx ordinal: 45
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H20,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H20
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H20
chem comp atom.charge: 0
chem comp atom.model cartn x: 13.558
chem comp atom.model cartn y: 2.500
chem comp atom.model cartn z: 20.038
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H20
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -7.210
chem comp atom.pdbx model cartn y ideal: -1.401
chem comp atom.pdbx model cartn z ideal: 1.691
chem comp atom.pdbx ordinal: 46
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H21,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H21
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H21
chem comp atom.charge: 0
chem comp atom.model cartn x: 13.866
chem comp atom.model cartn y: 3.965
chem comp atom.model cartn z: 21.031
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H21
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.029
chem comp atom.pdbx model cartn y ideal: -0.657
chem comp atom.pdbx model cartn z ideal: 2.796
chem comp atom.pdbx ordinal: 47
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H22,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H22
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H22
chem comp atom.charge: 0
chem comp atom.model cartn x: 15.217
chem comp atom.model cartn y: 2.851
chem comp atom.model cartn z: 20.629
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H22
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -7.470
chem comp atom.pdbx model cartn y ideal: 0.256
chem comp atom.pdbx model cartn z ideal: 2.287
chem comp atom.pdbx ordinal: 48
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H23,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H23
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H23
chem comp atom.charge: 0
chem comp atom.model cartn x: 15.446
chem comp atom.model cartn y: 0.701
chem comp atom.model cartn z: 21.798
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H23
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -7.579
chem comp atom.pdbx model cartn y ideal: 1.222
chem comp atom.pdbx model cartn z ideal: 0.052
chem comp atom.pdbx ordinal: 49
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H24,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H24
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H24
chem comp atom.charge: 0
chem comp atom.model cartn x: 14.755
chem comp atom.model cartn y: -1.198
chem comp atom.model cartn z: 24.790
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H24
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -7.363
chem comp atom.pdbx model cartn y ideal: 2.548
chem comp atom.pdbx model cartn z ideal: -1.932
chem comp atom.pdbx ordinal: 50
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H25,M4R
type: chem comp atom
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
chem comp atom.atom id: H25
chem comp atom.comp id: M4R
chem comp atom.alt atom id: H25
chem comp atom.charge: 0
chem comp atom.model cartn x: 15.020
chem comp atom.model cartn y: -1.488
chem comp atom.model cartn z: 23.205
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H25
chem comp atom.pdbx component comp id: M4R
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.944
chem comp atom.pdbx model cartn y ideal: 2.639
chem comp atom.pdbx model cartn z ideal: -2.827
chem comp atom.pdbx ordinal: 51
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

C11,C04,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C04
chem comp bond.comp id: M4R
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

C04,C03,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C04
chem comp bond.atom id 2: C03
chem comp bond.comp id: M4R
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

C04,C05,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C04
chem comp bond.atom id 2: C05
chem comp bond.comp id: M4R
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

C03,C02,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C03
chem comp bond.atom id 2: C02
chem comp bond.comp id: M4R
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

C06,C05,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C06
chem comp bond.atom id 2: C05
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 5
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C06,C07,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C06
chem comp bond.atom id 2: C07
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 6
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C05,C10,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C05
chem comp bond.atom id 2: C10
chem comp bond.comp id: M4R
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: sing

C07,C08,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C07
chem comp bond.atom id 2: C08
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 8
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C02,N02,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C02
chem comp bond.atom id 2: N02
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 9
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C02,N01,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C02
chem comp bond.atom id 2: N01
chem comp bond.comp id: M4R
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: doub

N28,C27,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: N28
chem comp bond.atom id 2: C27
chem comp bond.comp id: M4R
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: trip

C10,N01,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: N01
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 12
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C10,C09,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C09
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 13
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C27,C23,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C27
chem comp bond.atom id 2: C23
chem comp bond.comp id: M4R
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

C22,C23,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C22
chem comp bond.atom id 2: C23
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C22,C21,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C22
chem comp bond.atom id 2: C21
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C08,C09,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C08
chem comp bond.atom id 2: C09
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 17
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C08,C12,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C08
chem comp bond.atom id 2: C12
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 18
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O13,C21,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: O13
chem comp bond.atom id 2: C21
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 19
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O13,C12,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: O13
chem comp bond.atom id 2: C12
chem comp bond.comp id: M4R
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

C23,C24,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C23
chem comp bond.atom id 2: C24
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 21
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C21,C26,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: C26
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 22
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C24,C25,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C24
chem comp bond.atom id 2: C25
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 23
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C26,C25,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: C25
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 24
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C31,C30,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C31
chem comp bond.atom id 2: C30
chem comp bond.comp id: M4R
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

C25,C29,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C25
chem comp bond.atom id 2: C29
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 26
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C30,C29,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: C29
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 27
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C30,N32,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: N32
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 28
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C33,N32,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C33
chem comp bond.atom id 2: N32
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 29
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C24,H1,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C24
chem comp bond.atom id 2: H1
chem comp bond.comp id: M4R
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

C29,H2,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C29
chem comp bond.atom id 2: H2
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 31
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C29,H3,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C29
chem comp bond.atom id 2: H3
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 32
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C30,H4,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: H4
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 33
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C31,H5,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C31
chem comp bond.atom id 2: H5
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 34
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C31,H6,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C31
chem comp bond.atom id 2: H6
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 35
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C31,H7,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C31
chem comp bond.atom id 2: H7
chem comp bond.comp id: M4R
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

N32,H8,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: N32
chem comp bond.atom id 2: H8
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 37
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C33,H10,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C33
chem comp bond.atom id 2: H10
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 38
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C33,H11,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C33
chem comp bond.atom id 2: H11
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 39
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C33,H12,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C33
chem comp bond.atom id 2: H12
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 40
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C22,H13,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C22
chem comp bond.atom id 2: H13
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 41
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C26,H14,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: H14
chem comp bond.comp id: M4R
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 42
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C12,H15,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: H15
chem comp bond.comp id: M4R
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

C12,H16,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: H16
chem comp bond.comp id: M4R
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

C09,H17,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C09
chem comp bond.atom id 2: H17
chem comp bond.comp id: M4R
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

C07,H18,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C07
chem comp bond.atom id 2: H18
chem comp bond.comp id: M4R
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

C06,H19,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C06
chem comp bond.atom id 2: H19
chem comp bond.comp id: M4R
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

C11,H20,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H20
chem comp bond.comp id: M4R
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

C11,H21,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H21
chem comp bond.comp id: M4R
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

C11,H22,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H22
chem comp bond.comp id: M4R
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,H23,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: C03
chem comp bond.atom id 2: H23
chem comp bond.comp id: M4R
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

N02,H24,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: N02
chem comp bond.atom id 2: H24
chem comp bond.comp id: M4R
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

N02,H25,M4R
type: chem comp bond
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/M4R/chem_comp_atom/,
chem comp bond.atom id 1: N02
chem comp bond.atom id 2: H25
chem comp bond.comp id: M4R
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

Create component,M4R,2017-02-02
type: pdbx chem comp audit
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: M4R
pdbx chem comp audit.date: 2017-02-02
pdbx chem comp audit.processing site: RCSB

Initial release,M4R,2017-05-03
type: pdbx chem comp audit
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
pdbx chem comp audit.action type: Initial release
pdbx chem comp audit.comp id: M4R
pdbx chem comp audit.date: 2017-05-03
pdbx chem comp audit.processing site: RCSB

M4R,ACDLabs,12.01,SMILES
type: pdbx chem comp descriptor
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: M4R
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: N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C

M4R,InChI,1.03,InChI
type: pdbx chem comp descriptor
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: M4R
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/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m1/s1

M4R,InChI,1.03,InChIKey
type: pdbx chem comp descriptor
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: M4R
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: PUGNZMCPLRURSU-OAHLLOKOSA-N

M4R,CACTVS,3.385,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: M4R
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: CN[C@H](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N

M4R,CACTVS,3.385,SMILES
type: pdbx chem comp descriptor
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: M4R
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: CN[CH](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N

M4R,OpenEye OEToolkits,2.0.6,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: M4R
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 2.0.6
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)C[C@@H](C)NC)N

M4R,OpenEye OEToolkits,2.0.6,SMILES
type: pdbx chem comp descriptor
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: M4R
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 2.0.6
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C)NC)N

M4R,ACDLabs,12.01,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: M4R
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: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile

M4R,OpenEye OEToolkits,2.0.6,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: M4R
pdbx chem comp identifier.program: OpenEye OEToolkits
pdbx chem comp identifier.program version: 2.0.6
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: 3-[(2-azanyl-4-methyl-quinolin-7-yl)methoxy]-5-[(2~{R})-2-(methylamino)propyl]benzenecarbonitrile