BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8R

Number of entries in BioLiP:

Chemical formula:

C17 H13 F3 N4 O

InChI:

InChI=1S/C17H13F3N4O/c18-17(19,20)16-23-13-3-1-2-12(14(13)24-16)15(25)22-11-5-4-9-7-21-8-10(9)6-11/h1-6,21H,7-8H2,(H,22,25)(H,23,24)

InChIKey:

MCVXKGRMYLXFIV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(c2c(c1)nc([nH]2)C(F)(F)F)C(=O)Nc3ccc4c(c3)CNC4
CACTVS 3.385	FC(F)(F)c1[nH]c2c(cccc2C(=O)Nc3ccc4CNCc4c3)n1
ACDLabs 14.52	FC(F)(F)c1nc2cccc(c2[NH]1)C(=O)Nc1ccc2CNCc2c1

Name:

N-(2,3-dihydro-1H-isoindol-5-yl)-2-(trifluoromethyl)-1H-1,3-benzimidazole-7-carboxamide

ChEMBL:

CHEMBL5605722

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).