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- ChemComp-6WM: (8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-13-methyl-16-(phenylmet... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6WM
NameName: (8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-13-methyl-16-(phenylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

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Chemical information

Composition
Formula: C25H30O2 / Number of atoms: 57 / Formula weight: 362.505 / Formal charge: 0
Others

5kri

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6WM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KRI
History
Create componentJul 11, 2016
Initial releaseJan 18, 2017
External linksUniChem / ChemSpider / BindingDB / Nikkaji / PubChem / PubChem_TPharma / 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 3.385C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Cc5ccccc5)[CH]2O
OpenEye OEToolkits 2.0.5CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5ccccc5)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](Cc5ccccc5)[C@@H]2O
OpenEye OEToolkits 2.0.5C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5ccccc5)O

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InChI

InChI 1.03InChI=1S/C25H30O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,8,10,14,18,21-24,26-27H,7,9,11-13,15H2,1H3/t18-,21+,22+,23-,24-,25-/m0/s1

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InChIKey

InChI 1.03BLOLGUACGJBTQO-SKKBRJBHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-13-methyl-16-(phenylmethyl)-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-5kri:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 16b-benzyl 17b-estradiol

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