BioLiP

PDB

BioLiP

PDB CCD ID:

IAL

Number of entries in BioLiP:

Chemical formula:

C21 H20 N6 O2

InChI:

InChI=1S/C21H20N6O2/c1-26(2)21(29)15-12-22-27(3)18(15)20(28)23-14-9-10-16-17(11-14)25-19(24-16)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,23,28)(H,24,25)

InChIKey:

FPXYSABPAGHOSR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1cnn(C)c1C(=O)Nc1ccc2[NH]c(nc2c1)c1ccccc1)N(C)C
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccc3c(c2)nc([nH]3)c4ccccc4
CACTVS 3.385	CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4ccccc4

Name:

N~4~,N~4~,1-trimethyl-N~5~-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-4,5-dicarboxamide

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).