BioLiP

PDB

BioLiP

PDB CCD ID:

A1A10

Number of entries in BioLiP:

Chemical formula:

C21 H19 N5 O

InChI:

InChI=1S/C21H19N5O/c22-21-25-18-3-1-2-16(20(18)26-21)13-19(27)24-17-6-4-14(5-7-17)12-15-8-10-23-11-9-15/h1-11H,12-13H2,(H,24,27)(H3,22,25,26)

InChIKey:

AGVCSHCLKHPSSZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1ccc(Cc2ccncc2)cc1)Cc1cccc2[NH]c(N)nc12
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1)[nH]c(n2)N)CC(=O)Nc3ccc(cc3)Cc4ccncc4
CACTVS 3.385	Nc1[nH]c2cccc(CC(=O)Nc3ccc(Cc4ccncc4)cc3)c2n1

Name:

2-(2-amino-1H-1,3-benzimidazol-4-yl)-N-{4-[(pyridin-4-yl)methyl]phenyl}acetamide

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).