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- ChemComp-PP3: ALANYL-PYRIDOXAL-5'-PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: PP3
NameName: alanyl-pyridoxal-5'-phosphate
Synonyms: PYRIDOXYL-ALANINE-5-PHOSPHATE; VITAMIN B6 COMPLEXED WITH ALANINE

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Chemical information

Composition
Formula: C11H17N2O7P / Number of atoms: 38 / Formula weight: 320.236 / Formal charge: 0
Others

1c9c

PDL

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PP3 / Model coordinates PDB-ID: 1C9C / Replaces: PDL
History
Create componentAug 12, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
CACTVS 3.341C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](C)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1

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InChIKey

InChI 1.03WACJCHFWJNNBPR-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-alanine
OpenEye OEToolkits 1.5.0(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid

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PDB entries

Showing all 6 items

PDB-1c9c:
ASPARTATE AMINOTRANSFERASE COMPLEXED WITH C3-PYRIDOXAL-5'-PHOSPHATE

PDB-1l6f:
Alanine racemase bound with N-(5'-phosphopyridoxyl)-L-alanine

PDB-1wc7:
FAB FRAGMENT OF PLP-DEPENDENT CATALYTIC ANTIBODY 15A9 IN COMPLEX WITH PHOSPHOPYRIDOXYL-L-ALANINE

PDB-4a00:
Structure of an engineered aspartate aminotransferase

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

PDB-8sab:
Crystal Structure of Cystathionine beta lyase from Klebsiella aerogenes, PLP adduct with Alanine (C2 form)

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