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- ChemComp-6WW: (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[methyl(phenyl)am... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6WW
NameName: (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[methyl(phenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

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Chemical information

Composition
Formula: C25H31NO / Number of atoms: 58 / Formula weight: 361.52 / Formal charge: 0
Others

5kro

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6WW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KRO
History
Create componentJul 11, 2016
Initial releaseJan 18, 2017
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 3.385CN([CH]1CC[CH]2[CH]3CCc4cc(O)ccc4[CH]3CC[C]12C)c5ccccc5
OpenEye OEToolkits 2.0.5CC12CCC3c4ccc(cc4CCC3C1CCC2N(C)c5ccccc5)O

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SMILES CANONICAL

CACTVS 3.385CN([C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)c5ccccc5
OpenEye OEToolkits 2.0.5C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2N(C)c5ccccc5)O

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InChI

InChI 1.03InChI=1S/C25H31NO/c1-25-15-14-21-20-11-9-19(27)16-17(20)8-10-22(21)23(25)12-13-24(25)26(2)18-6-4-3-5-7-18/h3-7,9,11,16,21-24,27H,8,10,12-15H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1

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InChIKey

InChI 1.03IDPMXHQQTVPBJQ-VAFBSOEGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[methyl(phenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

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PDB entries

Showing all 1 items

PDB-5kro:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Methyl(phenyl)amino-substituted Estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(methyl(phenyl)amino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol

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