BioLiP

PDB

BioLiP

PDB CCD ID:

ILB

Number of entries in BioLiP:

Chemical formula:

C20 H14 F5 N O4

InChI:

InChI=1S/C20H14F5NO4/c21-15-8-11(10-3-1-4-12(7-10)30-20(23,24)25)9-16(22)17(15)26-18(27)13-5-2-6-14(13)19(28)29/h1,3-4,7-9H,2,5-6H2,(H,26,27)(H,28,29)

InChIKey:

VTGXLCZUWFYELR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(C1=C(C(=O)O)CCC1)Nc3c(F)cc(c2cccc(OC(F)(F)F)c2)cc3F
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)OC(F)(F)F)c2cc(c(c(c2)F)NC(=O)C3=C(CCC3)C(=O)O)F
CACTVS 3.341	OC(=O)C1=C(CCC1)C(=O)Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)F)c3

Name:

2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID

ChEMBL:

CHEMBL157105

DrugBank:

DB07975

ZINC:

ZINC000013534088

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).