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- ChemComp-YI2: (1R,2E,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: YI2
NameName: (1R,2E,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol

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Chemical information

Composition
Formula: C28H44O4S / Number of atoms: 77 / Formula weight: 476.712 / Formal charge: 0
Others

3vt5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YI2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VT5
History
Create componentJun 21, 2012
Initial releaseMay 22, 2013
External linksUniChem / ChemSpider / ChEMBL / 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 12.01OC3C(=C\CO)\C(O)C/C(=C\C=C1/CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)C3
CACTVS 3.370CCC(O)(CC)CS[CH](C)C1=CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCO)[CH](O)C3
OpenEye OEToolkits 1.7.6CCC(CC)(CSC(C)C1=CCC2C1(CCCC2=CC=C3CC(C(=CCO)C(C3)O)O)C)O

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SMILES CANONICAL

CACTVS 3.370CCC(O)(CC)CS[C@@H](C)C1=CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3
OpenEye OEToolkits 1.7.6CCC(CC)(CS[C@@H](C)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=CCO)[C@@H](C3)O)O)C)O

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InChI

InChI 1.03InChI=1S/C28H44O4S/c1-5-28(32,6-2)18-33-19(3)23-11-12-24-21(8-7-14-27(23,24)4)10-9-20-16-25(30)22(13-15-29)26(31)17-20/h9-11,13,19,24-26,29-32H,5-8,12,14-18H2,1-4H3/b20-9-,21-10+,22-13-/t19-,24-,25+,26+,27+/m0/s1

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InChIKey

InChI 1.03PIRFBNFXEQEXIT-NSHLMRFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2E,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,7,16-triene-1,3-diol
OpenEye OEToolkits 1.7.6(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(2-ethyl-2-oxidanyl-butyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-oxidanylethylidene)cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-3vt5:
Crystal structures of rat VDR-LBD with R270L mutation

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