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- ChemComp-D30: [(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: D30
NameName: [(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetic acid

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Chemical information

Composition
Formula: C31H29F3O5S / Number of atoms: 69 / Formula weight: 570.619 / Formal charge: 0
Others

3h0a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D30 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H0A
History
Create componentApr 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04FC(F)(F)c4ccc(OCc3ccc(Sc1c2c(c(OCC(=O)O)cc1)CCCC2)c(OCC#CCC)c3)cc4
CACTVS 3.341CCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc3ccc(OCC(O)=O)c4CCCCc34
OpenEye OEToolkits 1.5.0CCC#CCOc1cc(ccc1Sc2ccc(c3c2CCCC3)OCC(=O)O)COc4ccc(cc4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341CCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc3ccc(OCC(O)=O)c4CCCCc34
OpenEye OEToolkits 1.5.0CCC#CCOc1cc(ccc1Sc2ccc(c3c2CCCC3)OCC(=O)O)COc4ccc(cc4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C31H29F3O5S/c1-2-3-6-17-37-27-18-21(19-38-23-12-10-22(11-13-23)31(32,33)34)9-15-29(27)40-28-16-14-26(39-20-30(35)36)24-7-4-5-8-25(24)28/h9-16,18H,2,4-5,7-8,17,19-20H2,1H3,(H,35,36)

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InChIKey

InChI 1.03SIHDSSYICQEWRS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetic acid
OpenEye OEToolkits 1.5.02-[[4-[2-pent-2-ynoxy-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3h0a:
Crystal Structure of Peroxisome Proliferator-Activated Receptor Gamma (PPARg) and Retinoic Acid Receptor Alpha (RXRa) in Complex with 9-cis Retinoic Acid, Co-activator Peptide, and a Partial Agonist

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