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- ChemComp-HE7: 4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HE7
NameName: 4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid
Synonyms: 1,3,5(10)-Estratrien-3-[(17beta)-diol]-17-hemisuccinate; (17beta-Estradiol)-17-hemisuccinate

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Chemical information

Composition
Formula: C22H28O5 / Number of atoms: 55 / Formula weight: 372.455 / Formal charge: 0
Others

2z77

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HE7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Z77
History
Create componentSep 6, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)CCC(=O)OC4CCC3C2C(c1ccc(O)cc1CC2)CCC34C
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2OC(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CCC2OC(=O)CCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCC(O)=O
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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03YJPIDPAGJSWWBE-FNIAAEIWSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid
OpenEye OEToolkits 1.5.04-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid

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PDB entries

Showing all 1 items

PDB-2z77:
X-ray crystal structure of RV0760c from Mycobacterium tuberculosis in complex with estradiol-17beta-hemisuccinate

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