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BioLiP

PDB CCD ID: J3Z
Number of entries in BioLiP: 9
Chemical formula: C18 H22 O2
InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O
CACTVS 3.352C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O
CACTVS 3.352C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CCC2=O
OpenEye OEToolkits 1.6.1CC12CCC3c4ccc(cc4CCC3C1CCC2=O)O
Name:(9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one;
Estrone
ChEMBL: CHEMBL1405
DrugBank: DB00655
ZINC: ZINC000013509425
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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