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- ChemComp-0LD: (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0LD
NameName: (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C20H20N5O7P / Number of atoms: 53 / Formula weight: 473.376 / Formal charge: 0
Others

4geb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0LD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GEB
History
Create componentAug 16, 2012
Initial releaseMar 20, 2013
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)c1CNC3=Cc2cn(nc2N(O)C3=O)c4ccccc4)C
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cn(nc3N(O)C2=O)c4ccccc4)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cn(nc3N(C2=O)O)c4ccccc4)O

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SMILES CANONICAL

CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cn(nc3N(O)C2=O)c4ccccc4)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cn(nc3N(C2=O)O)c4ccccc4)O

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InChI

InChI 1.03InChI=1S/C20H20N5O7P/c1-12-18(26)16(14(8-21-12)11-32-33(29,30)31)9-22-17-7-13-10-24(15-5-3-2-4-6-15)23-19(13)25(28)20(17)27/h2-8,10,22,26,28H,9,11H2,1H3,(H2,29,30,31)

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InChIKey

InChI 1.03FBCNGBFCTRTRCW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6[6-methyl-5-oxidanyl-4-[[(7-oxidanyl-6-oxidanylidene-2-phenyl-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate

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Kynurenine Aminotransferase II Inhibitors

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