BioLiP

PDB

BioLiP

PDB CCD ID:

A1BGU

Number of entries in BioLiP:

Chemical formula:

C15 H18 N6 O

InChI:

InChI=1S/C15H18N6O/c1-9(2)17-15-19-12-5-4-10(6-13(12)20-15)14(22)18-11-7-16-21(3)8-11/h4-9H,1-3H3,(H,18,22)(H2,17,19,20)

InChIKey:

UAGMAIDGXYXCSZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3cnn(C)c3
ACDLabs 14.52	O=C(Nc1cn(C)nc1)c1ccc2nc(NC(C)C)[NH]c2c1
OpenEye OEToolkits 3.1.0.0	CC(C)Nc1[nH]c2cc(ccc2n1)C(=O)Nc3cnn(c3)C

Name:

N-(1-methyl-1H-pyrazol-4-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide

ChEMBL:

CHEMBL5607494

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).