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BioLiP

PDB CCD ID: T3O
Number of entries in BioLiP: 2
Chemical formula: C17 H22 O2
InChI: InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1
InChIKey: BBZPJHFECDCNGT-BPUTZDHNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c3ccc(cc3)O
CACTVS 3.341CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c3ccc(O)cc3
CACTVS 3.341CC1=CC[CH]2C[CH]1[CH](OC2(C)C)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0CC1=CCC2CC1C(OC2(C)C)c3ccc(cc3)O
ACDLabs 10.04Oc1ccc(cc1)C3OC(C2CC=C(C3C2)C)(C)C
Name:4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
DrugBank: DB08595
ZINC: ZINC000002496982
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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