BioLiP

PDB

BioLiP

PDB CCD ID:

CNI

Number of entries in BioLiP:

Chemical formula:

C9 H2 N4 O4

InChI:

InChI=1S/C9H2N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H

InChIKey:

IAWXTSMHXFRLQR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[O-][N+](=O)C=1C(C#N)=CC2=NC(=O)C(=O)N=C2C=1
CACTVS 3.341	[O-][N+](=O)C1=CC2=NC(=O)C(=O)N=C2C=C1C#N
OpenEye OEToolkits 1.5.0	C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])C#N

Name:

7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile

ChEMBL:

CHEMBL9790

ZINC:

ZINC000084403475

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).