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BioLiP

PDB CCD ID: XX2
Number of entries in BioLiP: 1
Chemical formula: C6 H4 N O4
InChI: InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,6,9H/t6-/m1/s1
InChIKey: KJBVYJMPBKCQJZ-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1=CC(=O)[C](C=C1[N+](=O)[O-])O
ACDLabs 10.04O=[N+]([O-])C1=CC(O)C(=O)C=C1
CACTVS 3.385O[C]1C=C(C=CC1=O)[N+]([O-])=O
Name:1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED
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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