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- ChemComp-7FQ: (9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7FQ
NameName: (9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol

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Chemical information

Composition
Formula: C26H32O3 / Number of atoms: 61 / Formula weight: 392.53 / Formal charge: 0
Others

5tmz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7FQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TMZ
History
Create componentOct 18, 2016
Initial releaseJan 18, 2017
External linksUniChem / ChemSpider / 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

ACDLabs 12.01c1cc2c(cc1O)CCC3C2CCC4(C3CC(C4O)Cc5ccc(cc5)OC)C
CACTVS 3.385COc1ccc(C[CH]2C[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]3(C)[CH]2O)cc1
OpenEye OEToolkits 2.0.6CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5ccc(cc5)OC)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(C[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@H]2O)cc1
OpenEye OEToolkits 2.0.6C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5ccc(cc5)OC)O

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InChI

InChI 1.03InChI=1S/C26H32O3/c1-26-12-11-22-21-10-6-19(27)14-17(21)5-9-23(22)24(26)15-18(25(26)28)13-16-3-7-20(29-2)8-4-16/h3-4,6-8,10,14,18,22-25,27-28H,5,9,11-13,15H2,1-2H3/t18-,22+,23+,24-,25-,26-/m0/s1

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InChIKey

InChI 1.03BREKPNLFASZYNM-NIPAYODJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol
OpenEye OEToolkits 2.0.6(8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-16-[(4-methoxyphenyl)methyl]-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-5tmz:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the estradiol derivative, (8S,9S,13S,14S,17S)-16-(3-methoxybenzyl)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

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