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BioLiP

PDB CCD ID: FY5
Number of entries in BioLiP: 6
Chemical formula: C18 H22 O5 S
InChI: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16-,18-/m0/s1
InChIKey: JKKFKPJIXZFSSB-OVWQWFNUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]12CC[CH]3[CH](CCc4cc(O[S](O)(=O)=O)ccc34)[CH]1CCC2=O
OpenEye OEToolkits 2.0.6C[C@]12CC[C@H]3c4ccc(cc4CC[C@@H]3[C@@H]1CCC2=O)OS(=O)(=O)O
OpenEye OEToolkits 2.0.6CC12CCC3c4ccc(cc4CCC3C1CCC2=O)OS(=O)(=O)O
CACTVS 3.385C[C@]12CC[C@@H]3[C@H](CCc4cc(O[S](O)(=O)=O)ccc34)[C@@H]1CCC2=O
Name:estrone 3-sulfate
ZINC: ZINC000003830788
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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