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- ChemComp-BR3: (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE -

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Basic information

EntryDatabase: PDB chemical components / ID: BR3
NameName: (6-methyl-3,4-dihydro-2H-chromen-2-yl)methylphosphinate

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Chemical information

Composition
Formula: C11H14O3P / Number of atoms: 29 / Formula weight: 225.201 / Formal charge: -1
Others

1pe5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BR3 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1PE5
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)CC2Oc1ccc(cc1CC2)C
CACTVS 3.341Cc1ccc2O[CH](CCc2c1)C[PH]([O-])=O
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)CCC(O2)CP(=O)[O-]

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SMILES CANONICAL

CACTVS 3.341Cc1ccc2O[C@@H](CCc2c1)C[PH]([O-])=O
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)CC[C@H](O2)C[P@H](=O)[O-]

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InChI

InChI 1.03InChI=1S/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/t10-/m0/s1

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InChIKey

InChI 1.03QTHZTDVLJRQOGF-JTQLQIEISA-M

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SYSTEMATIC NAME

ACDLabs 10.04{[(2S)-6-methyl-3,4-dihydro-2H-chromen-2-yl]methyl}phosphinate
OpenEye OEToolkits 1.5.0[(2S)-6-methylchroman-2-yl]methylphosphinate

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PDB entries

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PDB-1pe5:
Thermolysin with tricyclic inhibitor

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