BioLiP

PDB

BioLiP

PDB CCD ID:

8SV

Number of entries in BioLiP:

Chemical formula:

C10 H12 N4 O3

InChI:

InChI=1S/C10H12N4O3/c1-11-6-4-8-9(5-7(6)14(16)17)13(3)10(15)12(8)2/h4-5,11H,1-3H3

InChIKey:

VKEVNWDJJFOSCD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CNc1cc2c(cc1[N+](=O)[O-])N(C(=O)N2C)C
ACDLabs 12.01	N(c2c(cc1N(C(=O)N(c1c2)C)C)[N+]([O-])=O)C
CACTVS 3.385	CNc1cc2N(C)C(=O)N(C)c2cc1[N+]([O-])=O

Name:

1,3-dimethyl-5-(methylamino)-6-nitro-1,3-dihydro-2H-benzimidazol-2-one

ZINC:

ZINC000003904426

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).