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- ChemComp-4BR: 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 4BR
NameName: 2-(4-methylphenoxy)ethylphosphinate

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Chemical information

Composition
Formula: C9H12O3P / Number of atoms: 25 / Formula weight: 199.164 / Formal charge: -1
Others

1pe7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4BR / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1PE7
History
Create componentMay 23, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04[O-]P(=O)CCOc1ccc(cc1)C
CACTVS 3.341Cc1ccc(OCC[PH]([O-])=O)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)OCCP(=O)[O-]

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(OCC[PH]([O-])=O)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)OCC[P@H](=O)[O-]

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InChI

InChI 1.03InChI=1S/C9H13O3P/c1-8-2-4-9(5-3-8)12-6-7-13(10)11/h2-5,13H,6-7H2,1H3,(H,10,11)/p-1

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InChIKey

InChI 1.03SATOOOGJLDLPLZ-UHFFFAOYSA-M

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SYSTEMATIC NAME

ACDLabs 10.04[2-(4-methylphenoxy)ethyl]phosphinate
OpenEye OEToolkits 1.5.02-(4-methylphenoxy)ethylphosphinate

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PDB entries

Showing all 1 items

PDB-1pe7:
Thermolysin with bicyclic inhibitor

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