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- ChemComp-AA5: N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY]METHYL}PYR... -

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Basic information

EntryDatabase: PDB chemical components / ID: AA5
NameName: N-[(3-hydroxy-2-methyl-5-{[(trihydroxyphosphoranyl)oxy]methyl}pyridin-4-yl)methylene]methionine

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Chemical information

Composition
Formula: C13H19N2O7PS / Number of atoms: 43 / Formula weight: 378.338 / Formal charge: 0
Others

1z7y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AA5 / Model coordinates PDB-ID: 1Z7Y
History
Create componentApr 8, 2005
Modify descriptorJun 4, 2011
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/c1c(cnc(c1O)C)COP(=O)(O)O)CCSC
CACTVS 3.341CSCC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCSC)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CSCC[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=N[C@@H](CCSC)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,11,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b15-6+/t11-/m0/s1

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InChIKey

InChI 1.03HPCOPQVFKQIVQF-DMSFABOWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-methionine
OpenEye OEToolkits 1.5.0(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-methylsulfanyl-butanoic acid

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PDB entries

Showing all 3 items

PDB-1z7y:
Crystal Structure of the Arabidopsis thaliana O-Acetylserine Sulfhydrylase K46A mutant

PDB-3aej:
Reaction intermediate structure of Entamoeba histolytica methionine gamma-lyase 1 tetramer containing Michaelis complex and methionine-pyridoxal-5'-phosphate

PDB-5b1i:
Crystal structure of K42A mutant of cystathionine beta-synthase from Lactobacillus plantarum in a complex with L-methionine

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