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

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Basic information

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

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Chemical information

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

3aeo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3LM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AEO
History
Create componentMar 3, 2010
Modify aromatic flagJun 4, 2011
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 12.01O=P(O)(O)OCc1cnc(c(O)c1CNC(=C/CSC)/C(=O)O)C
CACTVS 3.370CSCC=C(NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(=CCSC)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.370CSC\C=C(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(=C/CSC)/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/h3,5,15-16H,4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/b11-3+

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InChIKey

InChI 1.03LPFNPHQQDYAHKU-QDEBKDIKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic acid
OpenEye OEToolkits 1.7.0(E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-methylsulfanyl-but-2-enoic acid

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PDB entries

Showing all 4 items

PDB-3aeo:
Reaction intermediate structure of Entamoeba histolytica methionine gamma-lyase 1 containing methionine alpha, beta-enamine-pyridoxamine-5'-phosphate

PDB-5x2w:
Crystal structure of Pseudomonas putida methionine gamma-lyase wild type with L-methionine intermediates

PDB-5x2z:
Crystal structure of Pseudomonas putida methionine gamma-lyase C116H mutant with L-methionine intermediates

PDB-7f1u:
Crystal structure of Pseudomonas putida methionine gamma-lyase Q349S mutant with L-methionine intermediates

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