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- ChemComp-DS5: (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trifluoro-3-hy... -

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Basic information

EntryDatabase: PDB chemical components / ID: DS5
NameName: (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid

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Chemical information

Composition
Formula: C29H32F6O5 / Number of atoms: 72 / Formula weight: 574.552 / Formal charge: 0
Others

3w0a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DS5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W0A
History
Create componentNov 2, 2012
Initial releaseNov 13, 2013
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01FC(F)(F)C(O)(C#Cc1ccc(cc1C)C(c2ccc(OCC(O)CCC(=O)O)c(c2)C)(CC)CC)C(F)(F)F
CACTVS 3.370CCC(CC)(c1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2
OpenEye OEToolkits 1.7.6CCC(CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)OCC(CCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.370CCC(CC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1)c2ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2
OpenEye OEToolkits 1.7.6CCC(CC)(c1ccc(c(c1)C)C#CC(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O

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InChI

InChI 1.03InChI=1S/C29H32F6O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)40-17-23(36)10-12-25(37)38)21-8-7-20(18(3)15-21)13-14-27(39,28(30,31)32)29(33,34)35/h7-9,11,15-16,23,36,39H,5-6,10,12,17H2,1-4H3,(H,37,38)/t23-/m0/s1

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InChIKey

InChI 1.03BMRRFNRRIWOMAT-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid
OpenEye OEToolkits 1.7.6(4S)-5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-tris(fluoranyl)-3-oxidanyl-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenoxy]-4-oxidanyl-pentanoic acid

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PDB entries

Showing all 1 items

PDB-3w0a:
Crystal Structure Analysis of Vitamin D receptor

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