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BioLiP Library

PDB CCD ID: 7G1
Number of entries in BioLiP: 2
Chemical formula: C18 H24 O2
InChI: InChI=1S/C18H24O2/c1-17-8-9-18(11-13(17)2-5-16(17)20)7-6-12-10-14(19)3-4-15(12)18/h3-4,10,13,16,19-20H,2,5-9,11H2,1H3/t13-,16-,17-,18-/m0/s1
InChIKey: BGBMCMKSOQATFR-MGHWNKPDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@]12CC[C@@]3(CCc4c3ccc(c4)O)C[C@@H]1CC[C@@H]2O
ACDLabs 12.01C1C4(CC2C(C1)(C)C(O)CC2)c3ccc(O)cc3CC4
CACTVS 3.385C[C]12CC[C]3(CCc4cc(O)ccc34)C[CH]1CC[CH]2O
CACTVS 3.385C[C@]12CC[C@@]3(CCc4cc(O)ccc34)C[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 2.0.6CC12CCC3(CCc4c3ccc(c4)O)CC1CCC2O
Name:(1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol
ChEMBL: CHEMBL2029656
ZINC: ZINC000084757622
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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