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- ChemComp-YWZ: 4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: YWZ
NameName: 4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate

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Chemical information

Composition
Formula: C23H27FO8S / Number of atoms: 60 / Formula weight: 482.519 / Formal charge: 0
Others

5hzq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YWZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HZQ
History
Create componentFeb 11, 2016
Initial releaseJun 1, 2016
External linksUniChem / ChemSpider / PubChem / 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 12.01O=S(=O)(Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2)F
CACTVS 3.385F[S](=O)(=O)Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2
OpenEye OEToolkits 2.0.4C#CCOCCOCCOCCOCCOc1ccc(cc1)c2ccc(cc2)OS(=O)(=O)F

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SMILES CANONICAL

CACTVS 3.385F[S](=O)(=O)Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2
OpenEye OEToolkits 2.0.4C#CCOCCOCCOCCOCCOc1ccc(cc1)c2ccc(cc2)OS(=O)(=O)F

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InChI

InChI 1.03InChI=1S/C23H27FO8S/c1-2-11-27-12-13-28-14-15-29-16-17-30-18-19-31-22-7-3-20(4-8-22)21-5-9-23(10-6-21)32-33(24,25)26/h1,3-10H,11-19H2

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InChIKey

InChI 1.03LGGNGJGQVBUVOE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate
OpenEye OEToolkits 2.0.41-(4-fluorosulfonyloxyphenyl)-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene

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PDB entries

Showing all 1 items

PDB-5hzq:
Crystal structure of cellular retinoic acid binding protein 2 (CRABP2)-aryl fluorosulfate covalent conjugate

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