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- ChemComp-QYM: (9beta,11beta,17beta)-11-{4-[2-(dimethylamino)ethoxy]phenyl}estra... -

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Basic information

EntryDatabase: PDB chemical components / ID: QYM
NameName: (9beta,11beta,17beta)-11-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1,3,5(10)-triene-3,17-diol
Synonyms: RU39411

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Chemical information

Composition
Formula: C28H37NO3 / Number of atoms: 69 / Formula weight: 435.598 / Formal charge: 0
Others

6vig
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: QYM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VIG
History
Create componentJan 15, 2020
Initial releaseJan 29, 2020
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01c1c3c(cc(c1)O)CCC4C2CCC(C2(CC(C34)c5ccc(cc5)OCCN(C)C)C)O
CACTVS 3.385CN(C)CCOc1ccc(cc1)[CH]2C[C]3(C)[CH](O)CC[CH]3[CH]4CCc5cc(O)ccc5[CH]24
OpenEye OEToolkits 2.0.7CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)c5ccc(cc5)OCCN(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)CCOc1ccc(cc1)[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]24
OpenEye OEToolkits 2.0.7C[C@]12C[C@@H]([C@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)c5ccc(cc5)OCCN(C)C

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InChI

InChI 1.03InChI=1S/C28H37NO3/c1-28-17-24(18-4-8-21(9-5-18)32-15-14-29(2)3)27-22-11-7-20(30)16-19(22)6-10-23(27)25(28)12-13-26(28)31/h4-5,7-9,11,16,23-27,30-31H,6,10,12-15,17H2,1-3H3/t23-,24+,25-,26-,27-,28-/m0/s1

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InChIKey

InChI 1.03VBPPJMXMMHJPDP-QWGZUQTQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(9beta,11beta,17beta)-11-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1,3,5(10)-triene-3,17-diol
OpenEye OEToolkits 2.0.7(8~{S},9~{S},11~{S},13~{S},14~{S},17~{S})-11-[4-[2-(dimethylamino)ethoxy]phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

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PDB entries

Showing all 1 items

PDB-7ujo:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with RU39411

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