BioLiP

PDB

BioLiP

PDB CCD ID:

5KY

Number of entries in BioLiP:

Chemical formula:

C16 H14 F3 N3 O3

InChI:

InChI=1S/C16H14F3N3O3/c1-8-2-4-10(14(23)24)13(6-8)22-15(25)21-12-5-3-9(7-11(12)20)16(17,18)19/h2-7H,20H2,1H3,(H,23,24)(H2,21,22,25)

InChIKey:

MGEJAPSNKAYTQE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)C(F)(F)F)C(=O)O
ACDLabs 12.01	c1(c(cc(cc1)C)NC(=O)Nc2ccc(C(F)(F)F)cc2N)C(O)=O
CACTVS 3.385	Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(cc2N)C(F)(F)F)c1

Name:

2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid;
BF174

ZINC:

ZINC000584904809

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).