BioLiP

PDB

BioLiP

PDB CCD ID:

0C9

Number of entries in BioLiP:

Chemical formula:

C18 H14 N4 O4

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)

InChIKey:

UIAQHDUGAOFVJM-UHFFFAOYSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL2170592

ZINC:

ZINC000000075475

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).