BioLiP

PDB

BioLiP

PDB CCD ID:

3H5

Number of entries in BioLiP:

Chemical formula:

C13 H13 N5 O

InChI:

InChI=1S/C13H13N5O/c1-8-9(7-18(2)17-8)12(19)16-13-14-10-5-3-4-6-11(10)15-13/h3-7H,1-2H3,(H2,14,15,16,19)

InChIKey:

ATWRDFSNOOXDOA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1cn(nc1C)C)Nc3nc2ccccc2n3
CACTVS 3.385	Cn1cc(C(=O)Nc2[nH]c3ccccc3n2)c(C)n1
OpenEye OEToolkits 1.9.2	Cc1c(cn(n1)C)C(=O)Nc2[nH]c3ccccc3n2

Name:

N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide

ZINC:

ZINC000011932186

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).