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- ChemComp-PMG: N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: PMG
NameName: N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-2-methyl-L-glutamic acid
Synonyms: N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE

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Chemical information

Composition
Formula: C14H21N2O9P / Number of atoms: 47 / Formula weight: 392.298 / Formal charge: 0
Others

1x29

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PMG / Model coordinates PDB-ID: 1X29
History
Create componentApr 25, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)CCC(=O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(CCC(O)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(CCC(=O)O)C(=O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/t14-/m0/s1

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InChIKey

InChI 1.03CNIVMJHNGQZEAY-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-2-methyl-L-glutamic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-2-methyl-pentanedioic acid

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PDB entries

Showing all 1 items

PDB-1x29:
Crystal Structure of e.coli AspAT complexed with N-phosphopyridoxyl-2-methyl-L-glutamic acid

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