Chemical Components in the PDB

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0BY : Summary

Code

0BY

One-letter code

X

Molecule name

4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
OpenEye OEToolkits 1.7.6 4-[[4-[(2-chlorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid

Formula

C17 H13 Cl N4 O2

Formal charge

0

Molecular weight

340.764 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3Cl
SMILES CACTVS 3.370 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)Cl
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)Cl

IUPAC InChI

InChI=1S/C17H13ClN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)

IUPAC InChI key

BAZFHAGOCKJYHX-UHFFFAOYSA-N
0BY

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-29

Last modified at

2012-01-23

Status

Released

Obsoleted

Not Assigned