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BioLiP

PDB CCD ID: CNI
Number of entries in BioLiP: 15
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:
SoftwareSMILES
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 1.5.0C1=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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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