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- ChemComp-AYK: (3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: AYK
NameName: (3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}- ...Name: (3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide

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Chemical information

Composition
Formula: C26H41NO3 / Number of atoms: 71 / Formula weight: 415.609 / Formal charge: 0
Others

5ow7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AYK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OW7
History
Create componentAug 31, 2017
Initial releaseFeb 7, 2018
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 3.385CC(C)NC(=O)C[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
OpenEye OEToolkits 2.0.6CC(C)NC(=O)CC(C)(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)NC(=O)C[C@](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C
OpenEye OEToolkits 2.0.6CC(C)NC(=O)C[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O

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InChI

InChI 1.03InChI=1S/C26H41NO3/c1-17(2)27-24(29)16-26(5,30)23-13-12-22-19(7-6-14-25(22,23)4)9-10-20-15-21(28)11-8-18(20)3/h9-10,17,21-23,28,30H,3,6-8,11-16H2,1-2,4-5H3,(H,27,29)/b19-9+,20-10-/t21-,22-,23-,25-,26-/m0/s1

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InChIKey

InChI 1.03CSLRSUXCVDRFJS-YDGCZWIRSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide

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PDB-5ow7:
VDR complex

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