BioLiP

PDB

BioLiP

PDB CCD ID:

2JQ

Number of entries in BioLiP:

Chemical formula:

C15 H11 F3 N2 O3

InChI:

InChI=1S/C15H11F3N2O3/c1-8-3-2-4-12(19-8)20-13(21)10-6-5-9(15(16,17)18)7-11(10)14(22)23/h2-7H,1H3,(H,22,23)(H,19,20,21)

InChIKey:

JWCUSQCZMQIBMR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1nc(ccc1)C)c2ccc(cc2C(=O)O)C(F)(F)F
OpenEye OEToolkits 1.7.6	Cc1cccc(n1)NC(=O)c2ccc(cc2C(=O)O)C(F)(F)F
CACTVS 3.385	Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)(F)F)n1

Name:

2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid

ChEMBL:

CHEMBL3098745

ZINC:

ZINC000095921158

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).