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BioLiP

PDB CCD ID: HE7
Number of entries in BioLiP: 4
Chemical formula: C22 H28 O5
InChI: InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1
InChIKey: YJPIDPAGJSWWBE-FNIAAEIWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O)O
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CCC2OC(=O)CCC(=O)O)O
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2OC(=O)CCC(O)=O
ACDLabs 10.04O=C(O)CCC(=O)OC4CCC3C2C(c1ccc(O)cc1CC2)CCC34C
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCC(O)=O
Name:4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid;
1,3,5(10)-Estratrien-3-[(17beta)-diol]-17-hemisuccinate;
(17beta-Estradiol)-17-hemisuccinate
ChEMBL: CHEMBL1233274
DrugBank: DB07891
ZINC: ZINC000004026838
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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