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- ChemComp-P00: (2S)-2-azanyl-4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: P00
NameName: (2S)-2-azanyl-4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxy-butanoic acid

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Chemical information

Composition
Formula: C12H18N3O8P / Number of atoms: 42 / Formula weight: 363.26 / Formal charge: 0
Others

4jew

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P00 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JEW
History
Create componentMar 6, 2013
Initial releaseMar 26, 2014
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

CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(C=NOCC[CH](N)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NOCCC(C(=O)O)N)O

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SMILES CANONICAL

CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(\C=N\OCC[C@H](N)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/OCC[C@@H](C(=O)O)N)O

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InChI

InChI 1.03InChI=1S/C12H18N3O8P/c1-7-11(16)9(5-15-22-3-2-10(13)12(17)18)8(4-14-7)6-23-24(19,20)21/h4-5,10,16H,2-3,6,13H2,1H3,(H,17,18)(H2,19,20,21)/b15-5+/t10-/m0/s1

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InChIKey

InChI 1.03HDUKWWSNPJPYAB-XSFFOXFNSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(2S)-2-azanyl-4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxy-butanoic acid

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PDB entries

Showing all 3 items

PDB-4jew:
N-acetylornithine aminotransferase from S. typhimurium complexed with L-canaline

PDB-4jex:
Y21K mutant of N-acetylornithine aminotransferase complexed with L-canaline

PDB-4jez:
N79R mutant of N-acetylornithine aminotransferase complexed with L-canaline

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