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BioLiP

PDB CCD ID: FVS
Number of entries in BioLiP: 1
Chemical formula: C32 H47 F5 O3 S
InChI: InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41-/m1/s1
InChIKey: VWUXBMIQPBEWFH-CIAKRVSBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C]12CC[CH]3[CH]([CH](CCCCCCCCC[S](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.370C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCC[S@@](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 1.7.6C[C@]12CC[C@@H]3c4ccc(cc4C[C@H]([C@H]3[C@@H]1CC[C@@H]2O)CCCCCCCCC[S@@](=O)CCCC(C(F)(F)F)(F)F)O
ACDLabs 12.01FC(F)(F)C(F)(F)CCCS(=O)CCCCCCCCCC2Cc1c(ccc(O)c1)C3C2C4C(C)(CC3)C(O)CC4
OpenEye OEToolkits 1.7.6CC12CCC3c4ccc(cc4CC(C3C1CCC2O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)O
Name:(7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol;
Fulvestrant
ZINC: ZINC000003926298
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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