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BioLiP

PDB CCD ID: 458
Number of entries in BioLiP: 2
Chemical formula: C16 H20 O3
InChI: InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1
InChIKey: XXIFNRNIQJKFLP-XHSDSOJGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CC[C@]2(C[C@@H]1[C@H](OC2)c3ccc(cc3)O)CO
CACTVS 3.341CC1=CC[C@]2(CO)CO[C@@H]([C@H]1C2)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0CC1=CCC2(CC1C(OC2)c3ccc(cc3)O)CO
ACDLabs 10.04Oc1ccc(cc1)C2OCC3(CC=C(C2C3)C)CO
CACTVS 3.341CC1=CC[C]2(CO)CO[CH]([CH]1C2)c3ccc(O)cc3
Name:4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
ChEMBL: CHEMBL193676
DrugBank: DB07086
ZINC: ZINC000013643322
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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