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- ChemComp-IFS: bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonate -

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Basic information

EntryDatabase: PDB chemical components / ID: IFS
NameName: bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonate
Synonyms: Diisopropyl 2-(sulfanylmethyl)phenylphosphonate

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Chemical information

Composition
Formula: C13H21O3PS / Number of atoms: 39 / Formula weight: 288.343 / Formal charge: 0
Others

3iof

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IFS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IOF
History
Create componentAug 18, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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 11.02O=P(OC(C)C)(OC(C)C)c1ccccc1CS
CACTVS 3.352CC(C)O[P](=O)(OC(C)C)c1ccccc1CS
OpenEye OEToolkits 1.7.0CC(C)OP(=O)(c1ccccc1CS)OC(C)C

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SMILES CANONICAL

CACTVS 3.352CC(C)O[P](=O)(OC(C)C)c1ccccc1CS
OpenEye OEToolkits 1.7.0CC(C)OP(=O)(c1ccccc1CS)OC(C)C

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InChI

InChI 1.03InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3

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InChIKey

InChI 1.03JFZVPWMZPZJUTE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.02dipropan-2-yl [2-(sulfanylmethyl)phenyl]phosphonate
OpenEye OEToolkits 1.6.1[2-di(propan-2-yloxy)phosphorylphenyl]methanethiol

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PDB entries

Showing all 1 items

PDB-3iof:
Crystal structure of CphA N220G mutant with inhibitor 10a

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