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BioLiP

PDB CCD ID: WSR
Number of entries in BioLiP: 16
Chemical formula: C25 H41 F O5 S
InChI: InChI=1S/C25H41FO5S/c1-16(4-6-18(27)15-26)21-8-9-22-20-7-5-17-14-19(31-32(28,29)30)10-12-24(17,2)23(20)11-13-25(21,22)3/h16-17,19-23H,4-15H2,1-3H3,(H,28,29,30)/t16-,17-,19-,20+,21-,22+,23+,24+,25-/m1/s1
InChIKey: MVPISWRWXKQVBV-CIQXVCGBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C
CACTVS 3.385C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O
OpenEye OEToolkits 2.0.7C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C
ACDLabs 12.01FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OS(=O)(=O)O
Name:(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-1-[(2R)-6-fluoro-5-oxohexan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl hydrogen sulfate (non-preferred name)
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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