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BioLiP

PDB CCD ID: 689
Number of entries in BioLiP: 2
Chemical formula: C18 H24 O3
InChI: InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16+,17+,18-/m0/s1
InChIKey: DTZWKYVREFMAJA-QXWBOSQLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]1C=C([C@@H]2[C@@H]([C@]1(CO[C@@H]2c3ccc(cc3)O)CO)C)C
OpenEye OEToolkits 1.5.0CC1C=C(C2C(C1(COC2c3ccc(cc3)O)CO)C)C
CACTVS 3.341C[CH]1C=C(C)[CH]2[CH](C)[C]1(CO)CO[CH]2c3ccc(O)cc3
CACTVS 3.341C[C@H]1C=C(C)[C@@H]2[C@H](C)[C@@]1(CO)CO[C@@H]2c3ccc(O)cc3
ACDLabs 10.04Oc1ccc(cc1)C2OCC3(C(C=C(C2C3C)C)C)CO
Name:4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
DrugBank: DB07195
ZINC: ZINC000038190856
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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