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BioLiP

PDB CCD ID: Y4Y
Number of entries in BioLiP: 8
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(c(cc2c1NC(=O)C(=O)N2)N(=O)=O)CN
CACTVS 3.385NCc1cc2NC(=O)C(=O)Nc2cc1[N](=O)=O
ACDLabs 12.01O=N(=O)c1cc2NC(=O)C(=O)Nc2cc1CN
Name:6-(aminomethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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