BioLiP

PDB

BioLiP

PDB CCD ID:

OKI

Number of entries in BioLiP:

Chemical formula:

C27 H32 Cl N3 O

InChI:

InChI=1S/C27H32ClN3O/c28-21-17-15-20(16-18-21)26-30-23-13-7-8-14-24(23)31(26)25(19-9-3-1-4-10-19)27(32)29-22-11-5-2-6-12-22/h7-8,13-19,22,25H,1-6,9-12H2,(H,29,32)/t25-/m0/s1

InChIKey:

DZGNRZLPMHOISU-VWLOTQADSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Clc1ccc(cc1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
ACDLabs 12.01	Clc5ccc(c2nc1ccccc1n2C(C(=O)NC3CCCCC3)C4CCCCC4)cc5
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)nc(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)Cl
CACTVS 3.370	Clc1ccc(cc1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5
OpenEye OEToolkits 1.7.0	c1ccc2c(c1)nc(n2C(C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)Cl

Name:

(2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide

ZINC:

ZINC000058633048

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).