BioLiP

PDB

BioLiP

PDB CCD ID:

I4H

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2 O3

InChI:

InChI=1S/C10H12N2O3/c1-3-11-10(13)8-5-4-7(2)9(6-8)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)

InChIKey:

NBDKJRNBTBHWNK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCNC(=O)c1ccc(c(c1)[N+](=O)[O-])C
CACTVS 3.385	CCNC(=O)c1ccc(C)c(c1)[N+]([O-])=O

Name:

~{N}-ethyl-4-methyl-3-nitro-benzamide

ZINC:

ZINC000005456485

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).