BioLiP

PDB

BioLiP

PDB CCD ID:

K9O

Number of entries in BioLiP:

Chemical formula:

C21 H20 Cl N5 O

InChI:

InChI=1S/C21H20ClN5O/c1-13(2)12-27-19(16(22)11-23-27)21(28)24-15-8-9-17-18(10-15)26-20(25-17)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,24,28)(H,25,26)

InChIKey:

WUTXTLLQXHZSAP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cnn(CC(C)C)c1C(=O)Nc1ccc2nc([NH]c2c1)c1ccccc1
OpenEye OEToolkits 2.0.7	CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)[nH]c(n3)c4ccccc4
CACTVS 3.385	CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4

Name:

4-chloro-1-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-6-yl)-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).