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- ChemComp-0PR: N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0PR
NameName: N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tyrosine
Synonyms: PHOSPHO-5'-PYRIDOXYL TYROSINE

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Chemical information

Composition
Formula: C17H21N2O8P / Number of atoms: 49 / Formula weight: 412.331 / Formal charge: 0
Others

1ahg

TYR

PLP

TYR

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: Y / Three letter code: 0PR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1AHG / Model coordinates details: not provided / Parent comp.: TYR / Subcomponent: PLP, TYR
History
Create componentNov 10, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseSep 19, 2018
Modify synonymsMar 1, 2021
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=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)Cc2ccc(O)cc2
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN[CH](Cc2ccc(O)cc2)C(O)=O)c1O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2ccc(cc2)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](Cc2ccc(O)cc2)C(O)=O)c1O
OpenEye OEToolkits 1.7.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2ccc(cc2)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C17H21N2O8P/c1-10-16(21)14(12(7-18-10)9-27-28(24,25)26)8-19-15(17(22)23)6-11-2-4-13(20)5-3-11/h2-5,7,15,19-21H,6,8-9H2,1H3,(H,22,23)(H2,24,25,26)/t15-/m0/s1

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InChIKey

InChI 1.03AGEIFYRIXWJCET-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tyrosine
OpenEye OEToolkits 1.7.0(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid

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PDB entries

Showing all 2 items

PDB-6eem:
Crystal structure of Papaver somniferum tyrosine decarboxylase in complex with L-tyrosine

PDB-6lds:
Structure of a K245A mutant of L-tyrosine decarboxylase from Methanocaldococcus jannaschii complexed with L-Tyr: External aldimine form

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