BioLiP

PDB

BioLiP

PDB CCD ID:

EJY

Number of entries in BioLiP:

Chemical formula:

C14 H11 N3 O2

InChI:

InChI=1S/C14H11N3O2/c18-17(19)11-6-7-12-13(9-11)16-14(15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)

InChIKey:

UMWIVOZCYNITGG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)Cc2[nH]c3ccc(cc3n2)[N+](=O)[O-]
ACDLabs 12.01	c1(cc2c(cc1)nc(n2)Cc3ccccc3)[N+](=O)[O-]
CACTVS 3.385	[O-][N+](=O)c1ccc2[nH]c(Cc3ccccc3)nc2c1

Name:

2-benzyl-5-nitro-1H-benzimidazole

ChEMBL:

CHEMBL4077039

ZINC:

ZINC000005425467

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).