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- ChemComp-P61: (2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: P61
NameName: (2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid

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Chemical information

Composition
Formula: C17H18FN2O8P / Number of atoms: 47 / Formula weight: 428.306 / Formal charge: 0
Others

2ycn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P61 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YCN
History
Create componentMar 17, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 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 12.01Fc1c(O)ccc(c1)CC(=N/C=C2\C(O)=C(NC=C2COP(=O)(O)O)C)\C(=O)O
CACTVS 3.370CC1=C(O)C(=CN=C(Cc2ccc(O)c(F)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC1=C(C(=CN=C(Cc2ccc(c(c2)F)O)C(=O)O)C(=CN1)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.370CC1=C(O)\C(=C/N=C(Cc2ccc(O)c(F)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC1=C(/C(=C\N=C(/Cc2ccc(c(c2)F)O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C17H18FN2O8P/c1-9-16(22)12(11(6-19-9)8-28-29(25,26)27)7-20-14(17(23)24)5-10-2-3-15(21)13(18)4-10/h2-4,6-7,19,21-22H,5,8H2,1H3,(H,23,24)(H2,25,26,27)/b12-7-,20-14+

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InChIKey

InChI 1.03AWZHPOMIAYWMIB-ALAGMBGBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid
OpenEye OEToolkits 1.7.0(2E)-3-(3-fluoro-4-hydroxy-phenyl)-2-[(Z)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1H-pyridin-4-ylidene]methyl]imino-propanoic acid

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PDB entries

Showing all 3 items

PDB-2ycn:
Y71F mutant of tyrosine phenol-lyase from Citrobacter freundii in complex with quinonoid intermediate formed with 3-fluoro-L-tyrosine

PDB-2ycp:
F448H mutant of tyrosine phenol-lyase from Citrobacter freundii in complex with quinonoid intermediate formed with 3-fluoro-L-tyrosine

PDB-6dz5:
Citrobacter freundii tyrosine phenol-lyase F448A mutant complexed with L-alanine

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