BioLiP

PDB

BioLiP

PDB CCD ID:

C1W

Number of entries in BioLiP:

Chemical formula:

C17 H11 Cl2 F N4 O2

InChI:

InChI=1S/C17H11Cl2FN4O2/c18-13-7-11(5-6-12(13)16(25)26)23-17-21-8-14(19)15(24-17)22-10-3-1-9(20)2-4-10/h1-8H,(H,25,26)(H2,21,22,23,24)

InChIKey:

WDFNHFCRBOZIRF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1Nc2c(cnc(n2)Nc3ccc(c(c3)Cl)C(=O)O)Cl)F
CACTVS 3.385	OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl

Name:

2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid

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).