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- ChemComp-YSE: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pen... -

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Basic information

EntryDatabase: PDB chemical components / ID: YSE
NameName: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

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Chemical information

Composition
Formula: C26H42O3 / Number of atoms: 71 / Formula weight: 402.61 / Formal charge: 0
Others

5awk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YSE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AWK
History
Create componentJul 8, 2015
Initial releaseNov 18, 2015
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[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
OpenEye OEToolkits 1.9.2CCC(CCO)C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C/3C[C@@H](O)C(=C)[C@H](O)C/3
OpenEye OEToolkits 1.9.2CC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C

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InChI

InChI 1.03InChI=1S/C26H42O3/c1-5-20(12-14-27)17(2)22-10-11-23-21(7-6-13-26(22,23)4)9-8-19-15-24(28)18(3)25(29)16-19/h8-9,17,20,22-25,27-29H,3,5-7,10-16H2,1-2,4H3/b21-9+/t17-,20+,22-,23+,24-,25-,26-/m1/s1

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InChIKey

InChI 1.03MJSNOTROAGEHAK-HSPXBGPKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.2(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

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PDB-5awk:
Crystal structure of VDR-LBD/partial agonist complex: 22S-ethyl analogue

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