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- ChemComp-NMA: N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NMA
NameName: N-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-2-methylalanine
Synonyms: N-PYRIDOXYL-2-METHYLALANINE-5-PHOSPHATE

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Chemical information

Composition
Formula: C12H19N2O7P / Number of atoms: 41 / Formula weight: 334.262 / Formal charge: 0
Others

1d7v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NMA / Model coordinates PDB-ID: 1D7V
History
Create componentNov 17, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / Nikkaji / 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=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)C
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNC(C)(C)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(C)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNC(C)(C)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(C)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)

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InChIKey

InChI 1.03NHGDGJKONAZETF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-2-methyl-D-alanine
OpenEye OEToolkits 1.5.02-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-2-methyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-1d7v:
CRYSTAL STRUCTURE OF THE COMPLEX OF 2,2-DIALKYLGLYCINE DECARBOXYLASE WITH NMA

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