BioLiP

PDB

BioLiP

PDB CCD ID:

Y4Y

Number of entries in BioLiP:

Chemical formula:

C9 H8 N4 O4

InChI:

InChI=1S/C9H8N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,3,10H2,(H,11,14)(H,12,15)

InChIKey:

DWQWOEGFPYFGFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(c(cc2c1NC(=O)C(=O)N2)N(=O)=O)CN
CACTVS 3.385	NCc1cc2NC(=O)C(=O)Nc2cc1[N](=O)=O
ACDLabs 12.01	O=N(=O)c1cc2NC(=O)C(=O)Nc2cc1CN

Name:

6-(aminomethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione

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).