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BioLiP

PDB CCD ID: DVH
Number of entries in BioLiP: 3
Chemical formula: C8 H14 O2
InChI: InChI=1S/C8H14O2/c1-2-6-3-4-7(9)8(10)5-6/h2,6-10H,1,3-5H2/t6-,7+,8+/m1/s1
InChIKey: BSJHRRSHDADBTA-CSMHCCOUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@H]1CC[C@H](C[C@@H]1O)C=C
ACDLabs 12.01C1(CCC(\C=C)CC1O)O
OpenEye OEToolkits 2.0.6C=C[C@@H]1CC[C@@H]([C@H](C1)O)O
OpenEye OEToolkits 2.0.6C=CC1CCC(C(C1)O)O
CACTVS 3.385O[CH]1CC[CH](C[CH]1O)C=C
Name:(1S,2S,4R)-4-ethenylcyclohexane-1,2-diol
ZINC: ZINC000019799872
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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