Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0C9 : Summary

Code

0C9

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C18 H14 N4 O4

Formal charge

0

Molecular weight

350.328 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3
SMILES CACTVS 3.370 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(O)=O)n2)cc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(O)=O)n2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O

IUPAC InChI

InChI=1S/C18H14N4O4/c23-16(24)11-5-7-12(8-6-11)20-18-19-10-9-15(22-18)21-14-4-2-1-3-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)

IUPAC InChI key

UIAQHDUGAOFVJM-UHFFFAOYSA-N
0C9

wwPDB Information

Atom count

40 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-02

Last modified at

2012-01-20

Status

Released

Obsoleted

Not Assigned