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- ChemComp-PE1: N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}ME... -

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Basic information

EntryDatabase: PDB chemical components / ID: PE1
NameName: N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-lysine
Synonyms: PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE

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Chemical information

Composition
Formula: C14H24N3O7P / Number of atoms: 49 / Formula weight: 377.33 / Formal charge: 0
Others

1wcb

LYS

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: K / Three letter code: PE1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1WCB / Parent comp.: LYS
History
Create componentNov 12, 2004
Modify descriptorJun 4, 2011
Other modificationJan 26, 2012
Modify nameJan 31, 2012
Modify parent residueJan 31, 2012
Modify linking typeJan 31, 2012
Other modificationJan 31, 2012
Modify descriptorSep 5, 2014
Modify one letter codeMay 7, 2019
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / Nikkaji / PubChem / 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(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCCN
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCCCN)C(O)=O)c1O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCCN)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCCCN)C(O)=O)c1O
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCCCN)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1

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InChIKey

InChI 1.03GQMAOPRRHWJXFB-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-lysine
OpenEye OEToolkits 1.9.2(2S)-6-azanyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid

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PDB entries

Showing all 2 items

PDB-1wcb:
PLP-DEPENDENT CATALYTIC ANTIBODY 15A9 IN COMPLEX WITH ITS HAPTEN

PDB-4fs9:
Complex structure of a broad specificity amino acid racemase (Bar) within the reactive intermediate

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