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BioLiP

PDB CCD ID: PXE
Number of entries in BioLiP: 1
Chemical formula: C10 H13 N O2
InChI: InChI=1S/C10H13NO2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12/h4-6,13H,1-3H3/b11-9+
InChIKey: LFDOSYRMCCGDBT-PKNBQFBNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=CC(=O)C(=CC1=NO)C(C)C
CACTVS 3.370CC(C)C1=C\C(=N/O)C(=CC1=O)C
ACDLabs 12.01O=C1C=C(\C(=N\O)C=C1C(C)C)C
CACTVS 3.370CC(C)C1=CC(=NO)C(=CC1=O)C
Name:2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione 1-oxime;
(E)-4-(hydroxyimino)-2-isopropyl-5-methylcyclohexa-2,5-dienone
ZINC: ZINC000100459574
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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