BioLiP

PDB

BioLiP

PDB CCD ID:

0C6

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl F N4 O2

InChI:

InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)

InChIKey:

BLFRZPJRKJLHGU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)O)F)Cl
ACDLabs 12.01	O=C(O)c1ccc(cc1)Nc2nc(c(F)cn2)Nc3ccccc3Cl

Name:

4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid

ChEMBL:

CHEMBL2170419

ZINC:

ZINC000087613210

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).