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- ChemComp-PPG: (2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonoox... -

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Basic information

EntryDatabase: PDB chemical components / ID: PPG
NameName: (2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid

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Chemical information

Composition
Formula: C14H20N3O8P / Number of atoms: 46 / Formula weight: 389.298 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PPG / Ideal coordinates details: Corina
History
Create componentJul 8, 1999
Other modificationDec 22, 2011
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=P(O)(O)OCc1cnc(c(O)c1C/N=C(\C=C\OCCN)C(=O)O)C
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN=C(C=COCCN)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(C=COCCN)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CN=C(\C=C\OCCN)C(O)=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\C=C\OCCN)/C(=O)O)O

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InChI

InChI 1.03InChI=1S/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,17-12+

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InChIKey

InChI 1.03OBCQKAZQAHYUOZ-CALQLVRRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
OpenEye OEToolkits 1.7.6(E,2E)-4-(2-azanylethoxy)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]but-3-enoic acid

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PDB entries

Showing all 6 items

PDB-1c7o:
CRYSTAL STRUCTURE OF CYSTALYSIN FROM TREPONEMA DENTICOLA CONTAINS A PYRIDOXAL 5'-PHOSPHATE-L-AMINOETHOXYVINYLGLYCINE COMPLEX

PDB-1cl2:
CYSTATHIONINE BETA-LYASE (CBL) FROM ESCHERICHIA COLI IN COMPLEX WITH AMINOETHOXYVINYLGLYCINE

PDB-1m7y:
Crystal structure of apple ACC synthase in complex with L-aminoethoxyvinylglycine

PDB-7dlw:
Crystal structure of Arabidopsis ACS7 in complex with PPG

PDB-7dly:
Crystal structure of Arabidopsis ACS7 mutant in complex with PPG

PDB-9khn:
Crystal structure of human cystathionine gamma-lyase in complex with L-aminoethoxyvinylglycine

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