BioLiP

PDB

BioLiP

PDB CCD ID:

KCU

Number of entries in BioLiP:

Chemical formula:

C20 H18 Cl N5 O

InChI:

InChI=1S/C20H18ClN5O/c1-2-10-26-18(15(21)12-22-26)20(27)23-14-8-9-16-17(11-14)25-19(24-16)13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,23,27)(H,24,25)

InChIKey:

NJHNXERHVAPHPG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4
ACDLabs 12.01	Clc1cnn(CCC)c1C(=O)Nc1ccc2[NH]c(nc2c1)c1ccccc1
OpenEye OEToolkits 2.0.7	CCCn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4

Name:

4-chloro-N-(2-phenyl-1H-benzimidazol-5-yl)-1-propyl-1H-pyrazole-5-carboxamide

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).