BioLiP

PDB

BioLiP

PDB CCD ID:

A1B9O

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 O

InChI:

InChI=1S/C18H20N4O/c1-11(2)17-21-15-8-4-7-14(16(15)22-17)18(23)20-13-6-3-5-12(9-13)10-19/h3-9,11H,10,19H2,1-2H3,(H,20,23)(H,21,22)

InChIKey:

YESKCYOWTDUTOG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1[nH]c2cccc(C(=O)Nc3cccc(CN)c3)c2n1
ACDLabs 14.52	NCc1cc(ccc1)NC(=O)c1cccc2[NH]c(nc12)C(C)C
OpenEye OEToolkits 3.1.0.0	CC(C)c1[nH]c2cccc(c2n1)C(=O)Nc3cccc(c3)CN

Name:

N-[3-(aminomethyl)phenyl]-2-(propan-2-yl)-1H-1,3-benzimidazole-4-carboxamide

ChEMBL:

CHEMBL5606221

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).