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- ChemComp-J3Z: (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one -

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Basic information

EntryDatabase: PDB chemical components / ID: J3Z
NameName: (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one / Synonyms: Estrone

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Chemical information

Composition
Formula: C18H22O2 / Number of atoms: 42 / Formula weight: 270.366 / Formal charge: 0
Others

3hm1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J3Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HM1
History
Create componentJul 7, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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

CACTVS 3.352C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CCC2=O
OpenEye OEToolkits 1.6.1CC12CCC3c4ccc(cc4CCC3C1CCC2=O)O

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SMILES CANONICAL

CACTVS 3.352C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O
OpenEye OEToolkits 1.6.1C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03DNXHEGUUPJUMQT-CBZIJGRNSA-N

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PDB entries

Showing all 6 items

PDB-3hm1:
Crystal structure of human Estrogen Receptor Alpha Ligand-Binding Domain in complex with a Glucocorticoid Receptor Interacting Protein 1 Nr Box II Peptide and estrone ((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one)

PDB-5hs6:
Human 17beta-hydroxysteroid dehydrogenase type 14 in complex with Estrone

PDB-6mnc:
CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 COMPLEXED WITH ESTRONE

PDB-6mne:
CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 COMPLEXED WITH ESTRONE AND NADP+

PDB-7ry4:
Multi-conformer model of Ketosteroid Isomerase Y57F/D40N mutant from Pseudomonas Putida (pKSI) bound to a transition state analog at 250 K

PDB-7x3z:
Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 1 complexed with estrone and NAD

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