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BioLiP

PDB CCD ID: DQC
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(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, 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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