BioLiP

PDB

BioLiP

PDB CCD ID:

DQC

Number of entries in BioLiP:

Chemical formula:

C9 H4 N4 O4

InChI:

InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)

InChIKey:

RPXVIAFEQBNEAX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(c(cc2c1NC(=O)C(=O)N2)[N+](=O)[O-])C#N
CACTVS 3.341	[O-][N+](=O)c1cc2NC(=O)C(=O)Nc2cc1C#N
ACDLabs 10.04	[O-][N+](=O)c1c(C#N)cc2c(c1)NC(=O)C(=O)N2

Name:

7-nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile

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).