BioLiP

PDB

BioLiP

PDB CCD ID:

N7C

Number of entries in BioLiP:

Chemical formula:

C11 H11 N3 O

InChI:

InChI=1S/C11H11N3O/c1-3-10(15)13-8-5-4-6-9-11(8)12-7-14(9)2/h3-7H,1H2,2H3,(H,13,15)

InChIKey:

SJPYQEXWGCASRI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cnc2c(NC(=O)C=C)cccc12
OpenEye OEToolkits 2.0.7	Cn1cnc2c1cccc2NC(=O)C=C

Name:

~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide

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).