BioLiP

PDB

BioLiP

PDB CCD ID:

2T1

Number of entries in BioLiP:

Chemical formula:

C20 H19 F3 N2 O3

InChI:

InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)

InChIKey:

MEAQCLPMSVEOQF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)C2CCN(CC2)C(=O)Nc3ccccc3C(=O)O)C(F)(F)F
ACDLabs 10.04	O=C(Nc1ccccc1C(=O)O)N3CCC(c2ccccc2C(F)(F)F)CC3
CACTVS 3.341	OC(=O)c1ccccc1NC(=O)N2CCC(CC2)c3ccccc3C(F)(F)F

Name:

2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid

ChEMBL:

CHEMBL1230001

DrugBank:

DB06985

ZINC:

ZINC000044559762

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).