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- ChemComp-2LM: (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2LM
NameName: (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic acid

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Chemical information

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

3ael

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2LM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AEL
History
Create componentMar 3, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01O=C(O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CCSC
CACTVS 3.370CSCCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CCSC)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.370CSCCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\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/h5,16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/b15-11+

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InChIKey

InChI 1.03RNHGWTJOZCEIDD-RVDMUPIBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic acid
OpenEye OEToolkits 1.7.0(2E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]-4-methylsulfanyl-butanoic acid

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PDB entries

Showing all 2 items

PDB-3ael:
Reaction intermediate structure of Entamoeba histolytica methionine gamma-lyase 1 containing methionine imine-pyridoxamine-5'-phosphate and alpha-amino-alpha, beta-butenoic acid-pyridoxal-5'-phosphate

PDB-3aem:
Reaction intermediate structure of Entamoeba histolytica methionine gamma-lyase 1 containing Michaelis complex and methionine imine-pyridoxamine-5'-phosphate

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