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- ChemComp-PFM: 1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOSPHONOXY)METHYL)-4-PYRIDOXAL-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: PFM
NameName: 1-amino-7-(2-methyl-3-oxido-5-((phosphonoxy)methyl)-4-pyridoxal-5-oxo-6-heptenate
Synonyms: PYRIDOXYLIDENE-PROPEN-1-YL-3-ALANINE-5-PHOSPHATE

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Chemical information

Composition
Formula: C14H19N2O8P / Number of atoms: 44 / Formula weight: 374.283 / Formal charge: 0
Others

2oat

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PFM / Model coordinates PDB-ID: 2OAT
History
Create componentJul 8, 1999
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(N)C/C=C(\O)/C=C/c1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=CC(O)=CC[CH](N)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=CCC(C(=O)O)N)O)O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(O)=C/C[C@H](N)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)\C=C\C(=C\C[C@@H](C(=O)O)N)\O)O

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InChI

InChI 1.03InChI=1S/C14H19N2O8P/c1-8-13(18)11(9(6-16-8)7-24-25(21,22)23)4-2-10(17)3-5-12(15)14(19)20/h2-4,6,12,17-18H,5,7,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,10-3-/t12-/m0/s1

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InChIKey

InChI 1.03FKVMVCAAQIJMAO-UGEYCXAUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,4Z,6E)-2-amino-5-hydroxy-7-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hepta-4,6-dienoic acid
OpenEye OEToolkits 1.5.0(2S,4Z,6E)-2-amino-5-hydroxy-7-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]hepta-4,6-dienoic acid

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PDB entries

Showing all 1 items

PDB-2oat:
ORNITHINE AMINOTRANSFERASE COMPLEXED WITH 5-FLUOROMETHYLORNITHINE

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