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BioLiP

PDB CCD ID: 5CK
Number of entries in BioLiP: 2
Chemical formula: C16 H20 F2 O2
InChI: InChI=1S/C16H20F2O2/c1-16-7-6-9(8-10(16)2-5-13(16)20)11-3-4-12(19)15(18)14(11)17/h3-4,9-10,13,19-20H,2,5-8H2,1H3/t9-,10+,13-,16-/m0/s1
InChIKey: FMZIZJJWAWAKON-SKILGCBUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(O)c(F)c3F
OpenEye OEToolkits 1.9.2CC12CCC(CC1CCC2O)c3ccc(c(c3F)F)O
OpenEye OEToolkits 1.9.2C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(c(c3F)F)O
CACTVS 3.385C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)c(F)c3F
ACDLabs 12.01C1C(CCC2(C1CCC2O)C)c3ccc(O)c(F)c3F
Name:(1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol
ChEMBL: CHEMBL1651143
ZINC: ZINC000066102047
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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