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- ChemComp-FY0: (2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: FY0
NameName: (2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoic acid

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Chemical information

Composition
Formula: C12H16NO7P / Number of atoms: 37 / Formula weight: 317.232 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: FY0 / Ideal coordinates details: Corina
History
Create componentFeb 4, 2010
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

CACTVS 3.352CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O
OpenEye OEToolkits 1.7.0CNC(=O)CC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.352CNC(=O)C[C@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O
OpenEye OEToolkits 1.7.0CNC(=O)C[C@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H16NO7P/c1-13-11(14)7-9(12(15)16)6-8-2-4-10(5-3-8)20-21(17,18)19/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t9-/m0/s1

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InChIKey

InChI 1.03IDTVHJPHANVLIO-VIFPVBQESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2S)-4-(methylamino)-4-oxo-2-[(4-phosphonooxyphenyl)methyl]butanoic acid

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PDB entries

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