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BioLiP Library

PDB CCD ID: 6WU
Number of entries in BioLiP: 2
Chemical formula: C16 H18 F2 O2
InChI: InChI=1S/C16H18F2O2/c1-16-5-4-9(6-10(16)2-3-15(16)20)11-7-13(18)14(19)8-12(11)17/h4,7-8,10,15,19-20H,2-3,5-6H2,1H3/t10-,15+,16+/m1/s1
InChIKey: IDSMMMGNALFBJL-VFVAKGGASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]12CC=C(C[CH]1CC[CH]2O)c3cc(F)c(O)cc3F
OpenEye OEToolkits 2.0.5CC12CC=C(CC1CCC2O)c3cc(c(cc3F)O)F
OpenEye OEToolkits 2.0.5C[C@]12CC=C(C[C@H]1CC[C@@H]2O)c3cc(c(cc3F)O)F
CACTVS 3.385C[C@]12CC=C(C[C@H]1CC[C@@H]2O)c3cc(F)c(O)cc3F
Name:(1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol
ChEMBL: CHEMBL3318248
ZINC: ZINC000141227801
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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