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- ChemComp-NPL: N-METHYL-4-DEOXY-4-AMINO-PYRIDOXAL-5-PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: NPL
NameName: N-methyl-4-deoxy-4-amino-pyridoxal-5-phosphate

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Chemical information

Composition
Formula: C9H16N2O5P / Number of atoms: 33 / Formula weight: 263.208 / Formal charge: 1
Others

1spa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NPL / Model coordinates PDB-ID: 1SPA
History
Create componentJul 8, 1999
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 10.04O=P(O)(O)OCc1c[n+](c(c(O)c1CN)C)C
CACTVS 3.341Cc1c(O)c(CN)c(CO[P](O)(O)=O)c[n+]1C
OpenEye OEToolkits 1.5.0Cc1c(c(c(c[n+]1C)COP(=O)(O)O)CN)O

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SMILES CANONICAL

CACTVS 3.341Cc1c(O)c(CN)c(CO[P](O)(O)=O)c[n+]1C
OpenEye OEToolkits 1.5.0Cc1c(c(c(c[n+]1C)COP(=O)(O)O)CN)O

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InChI

InChI 1.03InChI=1S/C9H15N2O5P/c1-6-9(12)8(3-10)7(4-11(6)2)5-16-17(13,14)15/h4H,3,5,10H2,1-2H3,(H2-,12,13,14,15)/p+1

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InChIKey

InChI 1.03BDHMQTZHNOSTBZ-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.044-(aminomethyl)-3-hydroxy-1,2-dimethyl-5-[(phosphonooxy)methyl]pyridinium
OpenEye OEToolkits 1.5.0[4-(aminomethyl)-5-hydroxy-1,6-dimethyl-pyridin-1-ium-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-1asc:
THE STRUCTURAL BASIS FOR THE REDUCED ACTIVITY OF THE D223A(D222A) ACTIVE SITE MUTANT OF E. COLI ASPARTATE AMINOTRANSFERASE

PDB-1spa:
ROLE OF ASP222 IN THE CATALYTIC MECHANISM OF ESCHERICHIA COLI ASPARTATE AMINOTRANSFERASE: THE AMINO ACID RESIDUE WHICH ENHANCES THE FUNCTION OF THE ENZYME-BOUND COENZYME PYRIDOXAL 5'-PHOSPHATE

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