BioLiP

PDB

BioLiP

PDB CCD ID:

0BZ

Number of entries in BioLiP:

Chemical formula:

C17 H13 F N4 O2

InChI:

InChI=1S/C17H13FN4O2/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)

InChIKey:

DSRXYFSONVBAKS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3F
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)F
CACTVS 3.370	OC(=O)c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1

Name:

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

ChEMBL:

CHEMBL2170427

ZINC:

ZINC000087613213

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).