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- ChemComp-FEV: (2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FEV
NameName: (2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-2-enoic acid

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Chemical information

Composition
Formula: C13H17N2O7P / Number of atoms: 40 / Formula weight: 344.257 / Formal charge: 0
Others

6cuz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FEV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CUZ
History
Create componentMar 27, 2018
Initial releaseSep 26, 2018
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 12.01OP(O)(=O)OCc1cnc(c(c1[C@H]=N\C(=C\CC)C(O)=O)O)C
CACTVS 3.385CCC=C(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CCC=C(C(=O)O)N=Cc1c(cnc(c1O)C)COP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CC/C=C(/N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC/C=C(\C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C13H17N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h4-6,16H,3,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b11-4+,15-6+

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InChIKey

InChI 1.03GKBVRDDWDGNBFQ-VVUJNEFVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-2-enoic acid
OpenEye OEToolkits 2.0.6(~{E})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pent-2-enoic acid

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PDB entries

Showing all 1 items

PDB-6cuz:
Engineered TrpB from Pyrococcus furiosus, PfTrpB7E6 with (2S,3R)-ethylserine bound as the amino-acrylate

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