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- ChemComp-PLI: (2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: PLI
NameName: (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid

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Chemical information

Composition
Formula: C11H15N2O7P / Number of atoms: 36 / Formula weight: 318.22 / Formal charge: 0
Others

2vlf

Type: non-polymer / Three letter code: PLI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VLF
History
Create componentJan 14, 2008
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

ACDLabs 10.04O=C(O)/C(=N/C=C1\C(O)=C(NC=C1COP(=O)(O)O)C)C
CACTVS 3.341CC1=C(O)C(=CN=C(C)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC1=C(C(=CN=C(C)C(=O)O)C(=CN1)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.341CC1=C(O)C(=C\N=C(C)C(O)=O)/C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC1=C(/C(=C\N=C(/C)\C(=O)O)/C(=CN1)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,12,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b9-4-,13-7+

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InChIKey

InChI 1.03ADVVJYVQWSKPQC-ZAQQZXBOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid
OpenEye OEToolkits 1.5.0(2E)-2-[(Z)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1H-pyridin-4-ylidene]methyl]iminopropanoic acid

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PDB entries

Showing all 3 items

PDB-2vlf:
Quinonoid intermediate of Citrobacter freundii tyrosine phenol-lyase formed with alanine

PDB-2yct:
Tyrosine phenol-lyase from Citrobacter freundii in complex with pyridine N-oxide and the quinonoid intermediate formed with L-alanine

PDB-8v2k:
Proteus vulgaris tryptophan indole-lyase complexed with L-alanine

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