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- ChemComp-6WN: (8~{R},9~{S},13~{S},14~{S},16~{E})-13-methyl-3-oxidanyl-16-(pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6WN
NameName: (8~{R},9~{S},13~{S},14~{S},16~{E})-13-methyl-3-oxidanyl-16-(phenylmethylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[
Synonyms: 16-benzylidene estrone

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Chemical information

Composition
Formula: C25H26O2 / Number of atoms: 53 / Formula weight: 358.473 / Formal charge: 0
Others

5krh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6WN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KRH
History
Create componentJul 11, 2016
Initial releaseFeb 15, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / 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]1CC(=Cc5ccccc5)C2=O
OpenEye OEToolkits 2.0.5CC12CCC3c4ccc(cc4CCC3C1CC(=Cc5ccccc5)C2=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=C/c5ccccc5)\C2=O
OpenEye OEToolkits 2.0.5C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C/C(=C\c5ccccc5)/C2=O)O

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InChI

InChI 1.03InChI=1S/C25H26O2/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/h2-6,8,10,13-14,21-23,26H,7,9,11-12,15H2,1H3/b18-13+/t21-,22-,23+,25+/m1/s1

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InChIKey

InChI 1.03QXZFHNQLOFFUHO-XCFFBTTBSA-N

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PDB entries

Showing all 1 items

PDB-5krh:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with 16-benzylidene estrone

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