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BioLiP

PDB CCD ID: O8K
Number of entries in BioLiP: 0
Chemical formula: C17 H28 O3
InChI: InChI=1S/C17H28O3/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13/h7,9,12,14,16-17,19H,4-6,8,10-11H2,1-3H3/b9-7+,13-12-/t14-,16+,17+/m1/s1
InChIKey: GNVGUUJMZICZND-YFFRELIDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[CH]1C=CCCCCC(=O)CCC(=C[CH](C)[CH]1O)C
OpenEye OEToolkits 1.7.0CC1C=C(CCC(=O)CCCCC=CC(C1O)OC)C
CACTVS 3.370CO[C@H]1\C=C\CCCCC(=O)CCC(=C\[C@@H](C)[C@@H]1O)/C
OpenEye OEToolkits 1.7.0C[C@@H]1/C=C(\CCC(=O)CCCC/C=C/[C@@H]([C@H]1O)OC)/C
ACDLabs 12.01O=C1CCCCC=CC(OC)C(O)C(C=C(CC1)C)C
Name:(4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one
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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