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BioLiP

PDB CCD ID: 7D0
Number of entries in BioLiP: 1
Chemical formula: C14 H16 F2 O5
InChI: InChI=1S/C14H16F2O5/c15-6-1-7(16)3-8(2-6)21-12-9-4-14(9,5-17)13(20)11(19)10(12)18/h1-3,9-13,17-20H,4-5H2/t9-,10-,11-,12+,13-,14+/m1/s1
InChIKey: OELVGHAKNLUBRS-HUXGKSLCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C]12C[CH]1[CH](Oc3cc(F)cc(F)c3)[CH](O)[CH](O)[CH]2O
CACTVS 3.385OC[C@@]12C[C@@H]1[C@H](Oc3cc(F)cc(F)c3)[C@H](O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.6c1c(cc(cc1F)F)OC2C3CC3(C(C(C2O)O)O)CO
OpenEye OEToolkits 2.0.6c1c(cc(cc1F)F)O[C@H]2[C@H]3C[C@]3([C@@H]([C@@H]([C@H]2O)O)O)CO
Name:(1~{R},2~{S},3~{S},4~{R},5~{S},6~{S})-5-[3,5-bis(fluoranyl)phenoxy]-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4-triol
ZINC: ZINC000584905418
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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