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- ChemComp-J2Z: (9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one -

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Basic information

EntryDatabase: PDB chemical components / ID: J2Z
NameName: (9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one

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Chemical information

Composition
Formula: C18H22O3 / Number of atoms: 43 / Formula weight: 286.365 / Formal charge: 0
Others

3hlv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J2Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HLV
History
Create componentJun 26, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / HMDB / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / SwissLipids / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O)C2=O
OpenEye OEToolkits 1.6.1CC12CCC3c4ccc(cc4CCC3C1CC(C2=O)O)O

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SMILES CANONICAL

CACTVS 3.352C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)C2=O
OpenEye OEToolkits 1.6.1C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H](C2=O)O)O

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InChI

InChI 1.03InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1

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InChIKey

InChI 1.03WPOCIZJTELRQMF-QFXBJFAPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(8R,9S,13S,14S,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

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PDB entries

Showing all 1 items

PDB-3hlv:
Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and 16-alpha-hydroxy-estrone ((8S,9R,13S,14R,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15, 16-octahydro-6H-cyclopenta[a]phenanthren-17-one

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