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BioLiP

PDB CCD ID: XX3
Number of entries in BioLiP: 2
Chemical formula: C6 H5 N O6
InChI: InChI=1S/C6H5NO6/c8-5-2-1-4(7(10)11)3-6(5,9)13-12/h1-3,9,12H/t6-/m0/s1
InChIKey: FWUJUIQFDWUIAR-LURJTMIESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OO[C@@]1(O)C=C(C=CC1=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0C1=CC(=O)C(C=C1[N+](=O)[O-])(O)OO
CACTVS 3.341OO[C]1(O)C=C(C=CC1=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0C1=CC(=O)[C@@](C=C1[N+](=O)[O-])(O)OO
ACDLabs 10.04O=[N+]([O-])C1=CC(OO)(O)C(=O)C=C1
Name:(1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,5-DIENE
ZINC: ZINC000058638950

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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