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- ChemComp-LLP: (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: LLP
NameName: (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
Synonyms: N'-PYRIDOXYL-LYSINE-5'-MONOPHOSPHATE

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Chemical information

Composition
Formula: C14H22N3O7P / Number of atoms: 47 / Formula weight: 375.314 / Formal charge: 0
Others

LYS

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: K / Three letter code: LLP / Ideal coordinates details: Corina / Parent comp.: LYS
History
Create componentJul 8, 1999
Modify formulaOct 26, 2015
Modify value orderOct 26, 2015
Modify synonymsMar 1, 2021
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / ChEBI / DrugBank / Nikkaji / 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 12.01n1c(C)c(O)c(\C=N\CCCCC(N)C(=O)O)c(c1)COP(=O)(O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NCCCC[CH](N)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCCC(C(=O)O)N)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NCCCC[C@H](N)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCCCC(C(=O)O)N)O

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InChI

InChI 1.03InChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+/t12-/m0/s1

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InChIKey

InChI 1.03YQSOQJORMNSDJL-QFULYMJESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(E)-N~6~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-lysine
OpenEye OEToolkits 1.7.62-azanyl-6-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid

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PDB entries

Showing all 2 items

PDB-4xg1:
Psychromonas ingrahamii diaminopimelate decarboxylase with LLP

PDB-6wnn:
Bacillus subtilis BioA in complex with amino donor L-Lys

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