BioLiP

PDB

BioLiP

PDB CCD ID:

3FT

Number of entries in BioLiP:

Chemical formula:

C20 H15 F4 N O4

InChI:

InChI=1S/C20H15F4NO4/c21-16-10-12(11-3-1-4-13(9-11)29-20(22,23)24)7-8-17(16)25-18(26)14-5-2-6-15(14)19(27)28/h1,3-4,7-10H,2,5-6H2,(H,25,26)(H,27,28)

InChIKey:

CTKBCQCRHRCICI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)C1=C(CCC1)C(=O)Nc2ccc(cc2F)c3cccc(OC(F)(F)F)c3
ACDLabs 10.04	O=C(C1=C(C(=O)O)CCC1)Nc3ccc(c2cccc(OC(F)(F)F)c2)cc3F
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)OC(F)(F)F)c2ccc(c(c2)F)NC(=O)C3=C(CCC3)C(=O)O

Name:

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

ChEMBL:

CHEMBL154493

ZINC:

ZINC000013534053

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).