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- ChemComp-LPI: N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: LPI
NameName: N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-methionine

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Chemical information

Composition
Formula: C13H21N2O7PS / Number of atoms: 45 / Formula weight: 380.354 / Formal charge: 0
Others

5tsu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LPI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TSU
History
Create componentNov 21, 2016
Modify formulaNov 21, 2016
Initial releaseOct 11, 2017
External linksUniChem / ChemSpider / PubChem / 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(c1CNC(CCSC)C(O)=O)O)C
CACTVS 3.385CSCC[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCSC)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CSCC[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCSC)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C13H21N2O7PS/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/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1

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InChIKey

InChI 1.03TZGVKKRKUOYYOG-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-methionine
OpenEye OEToolkits 2.0.6(2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-methylsulfanyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-5tsu:
Active conformation for Engineered human cystathionine gamma lyase (E59N, R119L, E339V) to depleting methionine

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