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- ChemComp-VDA: (1R,2R,3R,5Z)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: VDA
NameName: (1R,2R,3R,5Z)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol
Synonyms: (20S)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3

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Chemical information

Composition
Formula: C28H46O5S / Number of atoms: 80 / Formula weight: 494.727 / Formal charge: 0
Others

2zl9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VDA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZL9
History
Create componentApr 9, 2008
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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

ACDLabs 10.04O(CCO)C3C(O)C/C(=C/C=C1\CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)CC3O
CACTVS 3.341CCC(O)(CC)CS[CH](C)C1=CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](OCCO)[CH](O)C3
OpenEye OEToolkits 1.5.0CCC(CC)(CSC(C)C1=CCC2C1(CCCC2=CC=C3CC(C(C(C3)O)OCCO)O)C)O

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SMILES CANONICAL

CACTVS 3.341CCC(O)(CC)CS[C@@H](C)C1=CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)[C@@H](OCCO)[C@H](O)C3
OpenEye OEToolkits 1.5.0CCC(CC)(CS[C@@H](C)C1=CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](C([C@@H](C3)O)OCCO)O)C)O

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InChI

InChI 1.03InChI=1S/C28H46O5S/c1-5-28(32,6-2)18-34-19(3)22-11-12-23-21(8-7-13-27(22,23)4)10-9-20-16-24(30)26(25(31)17-20)33-15-14-29/h9-11,19,23-26,29-32H,5-8,12-18H2,1-4H3/b20-9-,21-10+/t19-,23-,24+,25+,26+,27+/m0/s1

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InChIKey

InChI 1.03DUIYWCMQVXJTIP-YYDWSLPPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2S,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol
OpenEye OEToolkits 1.5.0(1R,3R)-5-[2-[(3aS,7aS)-1-[(1S)-1-(2-ethyl-2-hydroxy-butyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-2zl9:
2-Substituted-16-ene-22-thia-1alpha,25-dihydroxy-26,27-dimethyl-19-norvitamin D3 analogs: Synthesis, biological evaluation and crystal structure

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