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- ChemComp-F0G: (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}m... -

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Basic information

EntryDatabase: PDB chemical components / ID: F0G
NameName: (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine
Synonyms: PLP-Ala

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Chemical information

Composition
Formula: C11H15N2O7P / Number of atoms: 36 / Formula weight: 318.22 / Formal charge: 0
OthersType: L-peptide linking / PDB classification: ATOMP / Three letter code: F0G / Ideal coordinates details: Corina
History
Create componentFeb 22, 2018
Initial releaseMar 21, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / 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(O)c(\C=N\C(C(O)=O)C)c(COP(O)(O)=O)c1)C
CACTVS 3.385C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](C)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,7,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b13-4+/t7-/m0/s1

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InChIKey

InChI 1.03UPOKXKNJCNHZTH-ASMSWWRESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine
OpenEye OEToolkits 2.0.6(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid

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PDB entries

Showing all 5 items

PDB-6cgq:
Threonine synthase from Bacillus subtilis ATCC 6633 with PLP and PLP-Ala

PDB-6cja:
Crystal structure of Cystathionine beta-lyase from Legionella pneumophila Philadelphia 1 in complex with Alanyl-PLP and Serine

PDB-6dyt:
Citrobacter freundii tyrosine phenol-lyase F448A mutant complexed with L-alanine

PDB-6jc7:
Crystal structure of aminotransferase CrmG from Actinoalloteichus sp. WH1-2216-6 in complex with amino donor L-Ala

PDB-8v2k:
Proteus vulgaris tryptophan indole-lyase complexed with L-alanine

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