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- ChemComp-0X1: (5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0X1
NameName: (5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C24H22N5O7P / Number of atoms: 59 / Formula weight: 523.435 / Formal charge: 0
Others

4gdy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0X1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GDY
History
Create componentAug 16, 2012
Initial releaseAug 24, 2012
External linksUniChem / ChemSpider / PubChem / ZINC / 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)c1CNC2=Cc5c(N3C(=O)NN=C23)ccc(Oc4ccccc4)c5)C
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccccc4)ccc3N5C(=O)NN=C25)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N4C2=NNC4=O)Oc5ccccc5)O

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SMILES CANONICAL

CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccccc4)ccc3N5C(=O)NN=C25)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N4C2=NNC4=O)Oc5ccccc5)O

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InChI

InChI 1.03InChI=1S/C24H22N5O7P/c1-14-22(30)19(16(11-25-14)13-35-37(32,33)34)12-26-20-10-15-9-18(36-17-5-3-2-4-6-17)7-8-21(15)29-23(20)27-28-24(29)31/h2-11,26,30H,12-13H2,1H3,(H,28,31)(H2,32,33,34)

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InChIKey

InChI 1.03AMDYNPYMOMDDSQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6[6-methyl-5-oxidanyl-4-[[(1-oxidanylidene-7-phenoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4gdy:
Kynurenine Aminotransferase II inhibitors

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