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- ChemComp-AN7: (3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AN7
NameName: (3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid

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Chemical information

Composition
Formula: C11H12NO8P / Number of atoms: 33 / Formula weight: 317.189 / Formal charge: 0
Others

3aex

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AN7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AEX
History
Create componentFeb 27, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C(O)C(=O)\C=C\c1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=CC(=O)C(O)=O)c1O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(=O)C(O)=O)c1O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C11H12NO8P/c1-6-10(14)8(2-3-9(13)11(15)16)7(4-12-6)5-20-21(17,18)19/h2-4,14H,5H2,1H3,(H,15,16)(H2,17,18,19)/b3-2+

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InChIKey

InChI 1.03FYMYHYJKCICXRI-NSCUHMNNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid
OpenEye OEToolkits 1.7.0(E)-4-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]-2-oxo-but-3-enoic acid

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PDB entries

Showing all 3 items

PDB-3aex:
Catalytic intermediate analogue of threonine synthase from Thermus thermophilus HB8

PDB-7q9x:
Crystal structure of Chromobacterium violaceum aminotransferase in complex with PLP-pyruvate adduct

PDB-7q9z:
Crystal structure of Chromobacterium violaceum aminotransferase in complex with PLP-pyruvate adduct

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