2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
type: datablock
datablock name: F52
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

F52
type: chem comp
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
chem comp.id: F52
chem comp.formula: C8 H5 Cl3 O3
chem comp.formula weight: 255.482
chem comp.name: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
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: 2018-06-01
chem comp.pdbx model coordinates db code: 6GNW
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2018-07-06
chem comp.pdbx processing site: RCSB
chem comp.pdbx release status: REL
chem comp.pdbx type: HETAIN
chem comp.three letter code: F52
chem comp.type: non-polymer

O01,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: O01
chem comp atom.comp id: F52
chem comp atom.alt atom id: O1
chem comp atom.charge: 0
chem comp atom.model cartn x: -18.060
chem comp atom.model cartn y: -3.085
chem comp atom.model cartn z: -38.405
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O01
chem comp atom.pdbx component comp id: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.804
chem comp atom.pdbx model cartn y ideal: 1.953
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C02,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C02
chem comp atom.comp id: F52
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: -16.902
chem comp atom.model cartn y: -3.666
chem comp atom.model cartn z: -38.303
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: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.003
chem comp atom.pdbx model cartn y ideal: 0.876
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O03,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: O03
chem comp atom.comp id: F52
chem comp atom.alt atom id: O2
chem comp atom.charge: 0
chem comp atom.model cartn x: -16.307
chem comp atom.model cartn y: -4.150
chem comp atom.model cartn z: -39.272
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O03
chem comp atom.pdbx component comp id: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.483
chem comp atom.pdbx model cartn y ideal: -0.233
chem comp atom.pdbx model cartn z ideal: -0.005
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C04,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C04
chem comp atom.comp id: F52
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: -16.300
chem comp atom.model cartn y: -3.728
chem comp atom.model cartn z: -36.927
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C04
chem comp atom.pdbx component comp id: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.507
chem comp atom.pdbx model cartn y ideal: 1.050
chem comp atom.pdbx model cartn z ideal: 0.003
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O05,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: O05
chem comp atom.comp id: F52
chem comp atom.alt atom id: O3
chem comp atom.charge: 0
chem comp atom.model cartn x: -15.209
chem comp atom.model cartn y: -2.825
chem comp atom.model cartn z: -36.807
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O05
chem comp atom.pdbx component comp id: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.878
chem comp atom.pdbx model cartn y ideal: -0.233
chem comp atom.pdbx model cartn z ideal: 0.002
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C06,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C06
chem comp atom.comp id: F52
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: -14.187
chem comp atom.model cartn y: -2.950
chem comp atom.model cartn z: -37.724
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: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.519
chem comp atom.pdbx model cartn y ideal: -0.255
chem comp atom.pdbx model cartn z ideal: 0.005
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C07,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C07
chem comp atom.comp id: F52
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: -14.235
chem comp atom.model cartn y: -2.418
chem comp atom.model cartn z: -38.999
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: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.194
chem comp atom.pdbx model cartn y ideal: 0.934
chem comp atom.pdbx model cartn z ideal: 0.004
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C08,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C08
chem comp atom.comp id: F52
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: -13.174
chem comp atom.model cartn y: -2.579
chem comp atom.model cartn z: -39.870
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: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.577
chem comp atom.pdbx model cartn y ideal: 0.911
chem comp atom.pdbx model cartn z ideal: 0.002
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CL1,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: CL1
chem comp atom.comp id: F52
chem comp atom.alt atom id: CL1
chem comp atom.charge: 0
chem comp atom.model cartn x: -13.287
chem comp atom.model cartn y: -1.890
chem comp atom.model cartn z: -41.459
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CL09
chem comp atom.pdbx component comp id: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.470
chem comp atom.pdbx model cartn y ideal: 2.399
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: CL

C10,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C10
chem comp atom.comp id: F52
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: -12.036
chem comp atom.model cartn y: -3.282
chem comp atom.model cartn z: -39.477
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: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.249
chem comp atom.pdbx model cartn y ideal: -0.300
chem comp atom.pdbx model cartn z ideal: 0.001
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CL2,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: CL2
chem comp atom.comp id: F52
chem comp atom.alt atom id: CL2
chem comp atom.charge: 0
chem comp atom.model cartn x: -10.697
chem comp atom.model cartn y: -3.495
chem comp atom.model cartn z: -40.556
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CL11
chem comp atom.pdbx component comp id: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.985
chem comp atom.pdbx model cartn y ideal: -0.327
chem comp atom.pdbx model cartn z ideal: -0.003
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: CL

C12,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C12
chem comp atom.comp id: F52
chem comp atom.alt atom id: C7
chem comp atom.charge: 0
chem comp atom.model cartn x: -11.966
chem comp atom.model cartn y: -3.831
chem comp atom.model cartn z: -38.188
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C12
chem comp atom.pdbx component comp id: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.540
chem comp atom.pdbx model cartn y ideal: -1.487
chem comp atom.pdbx model cartn z ideal: 0.002
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C13,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: C13
chem comp atom.comp id: F52
chem comp atom.alt atom id: C8
chem comp atom.charge: 0
chem comp atom.model cartn x: -13.055
chem comp atom.model cartn y: -3.653
chem comp atom.model cartn z: -37.323
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: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.157
chem comp atom.pdbx model cartn y ideal: -1.467
chem comp atom.pdbx model cartn z ideal: 0.004
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CL3,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: CL3
chem comp atom.comp id: F52
chem comp atom.alt atom id: CL3
chem comp atom.charge: 0
chem comp atom.model cartn x: -12.982
chem comp atom.model cartn y: -4.326
chem comp atom.model cartn z: -35.726
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CL14
chem comp atom.pdbx component comp id: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.732
chem comp atom.pdbx model cartn y ideal: -2.958
chem comp atom.pdbx model cartn z ideal: -0.001
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: CL

H1,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H1
chem comp atom.comp id: F52
chem comp atom.alt atom id: H1
chem comp atom.charge: 0
chem comp atom.model cartn x: -18.345
chem comp atom.model cartn y: -3.102
chem comp atom.model cartn z: -39.311
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: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.758
chem comp atom.pdbx model cartn y ideal: 1.791
chem comp atom.pdbx model cartn z ideal: -0.004
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H2
chem comp atom.comp id: F52
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: -17.069
chem comp atom.model cartn y: -3.464
chem comp atom.model cartn z: -36.186
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: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.207
chem comp atom.pdbx model cartn y ideal: 1.600
chem comp atom.pdbx model cartn z ideal: 0.895
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H3,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H3
chem comp atom.comp id: F52
chem comp atom.alt atom id: H3
chem comp atom.charge: 0
chem comp atom.model cartn x: -15.943
chem comp atom.model cartn y: -4.751
chem comp atom.model cartn z: -36.736
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: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.203
chem comp atom.pdbx model cartn y ideal: 1.604
chem comp atom.pdbx model cartn z ideal: -0.885
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H4,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H4
chem comp atom.comp id: F52
chem comp atom.alt atom id: H4
chem comp atom.charge: 0
chem comp atom.model cartn x: -15.110
chem comp atom.model cartn y: -1.871
chem comp atom.model cartn z: -39.318
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: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.330
chem comp atom.pdbx model cartn y ideal: 1.879
chem comp atom.pdbx model cartn z ideal: 0.005
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H5,F52
type: chem comp atom
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
chem comp atom.atom id: H5
chem comp atom.comp id: F52
chem comp atom.alt atom id: H5
chem comp atom.charge: 0
chem comp atom.model cartn x: -11.092
chem comp atom.model cartn y: -4.379
chem comp atom.model cartn z: -37.869
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: F52
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.066
chem comp atom.pdbx model cartn y ideal: -2.431
chem comp atom.pdbx model cartn z ideal: 0.001
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

CL1,C08,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: CL1
chem comp bond.atom id 2: C08
chem comp bond.comp id: F52
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

CL2,C10,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: CL2
chem comp bond.atom id 2: C10
chem comp bond.comp id: F52
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 2
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C08,C10,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: C08
chem comp bond.atom id 2: C10
chem comp bond.comp id: F52
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: doub

C08,C07,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: C08
chem comp bond.atom id 2: C07
chem comp bond.comp id: F52
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

C10,C12,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C12
chem comp bond.comp id: F52
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: sing

O03,C02,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: O03
chem comp bond.atom id 2: C02
chem comp bond.comp id: F52
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: doub

C07,C06,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: C07
chem comp bond.atom id 2: C06
chem comp bond.comp id: F52
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

O01,C02,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: O01
chem comp bond.atom id 2: C02
chem comp bond.comp id: F52
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

C02,C04,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: C02
chem comp bond.atom id 2: C04
chem comp bond.comp id: F52
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

C12,C13,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: C13
chem comp bond.comp id: F52
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

C06,C13,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: C06
chem comp bond.atom id 2: C13
chem comp bond.comp id: F52
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 11
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C06,O05,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: C06
chem comp bond.atom id 2: O05
chem comp bond.comp id: F52
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

C13,CL3,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: CL3
chem comp bond.comp id: F52
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

C04,O05,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: C04
chem comp bond.atom id 2: O05
chem comp bond.comp id: F52
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

O01,H1,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: O01
chem comp bond.atom id 2: H1
chem comp bond.comp id: F52
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

C04,H2,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: C04
chem comp bond.atom id 2: H2
chem comp bond.comp id: F52
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

C04,H3,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: C04
chem comp bond.atom id 2: H3
chem comp bond.comp id: F52
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

C07,H4,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: C07
chem comp bond.atom id 2: H4
chem comp bond.comp id: F52
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

C12,H5,F52
type: chem comp bond
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/F52/chem_comp_atom/,
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: H5
chem comp bond.comp id: F52
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

Create component,F52,2018-06-01
type: pdbx chem comp audit
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: F52
pdbx chem comp audit.date: 2018-06-01
pdbx chem comp audit.processing site: RCSB

Initial release,F52,2018-07-11
type: pdbx chem comp audit
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
pdbx chem comp audit.action type: Initial release
pdbx chem comp audit.comp id: F52
pdbx chem comp audit.date: 2018-07-11
pdbx chem comp audit.processing site: RCSB

F52,InChI,1.03,InChI
type: pdbx chem comp descriptor
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: F52
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/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

F52,InChI,1.03,InChIKey
type: pdbx chem comp descriptor
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: F52
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: SMYMJHWAQXWPDB-UHFFFAOYSA-N

F52,CACTVS,3.385,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: F52
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: OC(=O)COc1cc(Cl)c(Cl)cc1Cl

F52,CACTVS,3.385,SMILES
type: pdbx chem comp descriptor
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: F52
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: OC(=O)COc1cc(Cl)c(Cl)cc1Cl

F52,OpenEye OEToolkits,2.0.6,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: F52
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: c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)O

F52,OpenEye OEToolkits,2.0.6,SMILES
type: pdbx chem comp descriptor
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: F52
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: c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)O

F52,OpenEye OEToolkits,2.0.6,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: F52
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: 2-[2,4,5-tris(chloranyl)phenoxy]ethanoic acid