BioLiP

PDB

BioLiP

PDB CCD ID:

M9R

Number of entries in BioLiP:

Chemical formula:

C25 H21 F4 N3 O3

InChI:

InChI=1S/C25H21F4N3O3/c26-19-7-4-16(5-8-19)23(33)30-21-14-17(24(34)35)6-9-22(21)32-12-10-31(11-13-32)20-3-1-2-18(15-20)25(27,28)29/h1-9,14-15H,10-13H2,(H,30,33)(H,34,35)

InChIKey:

HDYCTRBNLDVBEL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4ccc(cc4)F)C(=O)O)C(F)(F)F
CACTVS 3.385	OC(=O)c1ccc(N2CCN(CC2)c3cccc(c3)C(F)(F)F)c(NC(=O)c4ccc(F)cc4)c1

Name:

3-[(4-fluorophenyl)carbonylamino]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid

ZINC:

ZINC000032946720

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).