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BioLiP

PDB CCD ID: 459
Number of entries in BioLiP: 2
Chemical formula: C17 H24 O3
InChI: InChI=1S/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3/t11-,12+,15+,16+,17-/m0/s1
InChIKey: YMSZEVAWRFDVQX-GHVWTTSJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH]1CC[C]2(CO)CO[CH]([CH]1[CH]2C)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0CC1CCC2(COC(C1C2C)c3ccc(cc3)O)CO
ACDLabs 10.04Oc1ccc(cc1)C2OCC3(CCC(C2C3C)C)CO
OpenEye OEToolkits 1.5.0CC1CC[C@@]2(CO[C@@H]([C@H]1[C@H]2C)c3ccc(cc3)O)CO
CACTVS 3.341C[C@H]1CC[C@]2(CO)CO[C@@H]([C@H]1[C@H]2C)c3ccc(O)cc3
Name:4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
DrugBank: DB07087
ZINC: ZINC000036773869
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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