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- ChemComp-COQ: 2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: COQ
NameName: 2,4-diamino-6-[N-(3',5'-dimethoxybenzyl)-N-methylamino]pyrido[2,3-D]pyrimidine

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Chemical information

Composition
Formula: C17H20N6O2 / Number of atoms: 45 / Formula weight: 340.38 / Formal charge: 0
Others

1ly4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: COQ / Model coordinates PDB-ID: 1LY4
History
Create componentJul 25, 2002
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 10.04n1cc(cc2c1nc(nc2N)N)N(Cc3cc(OC)cc(OC)c3)C
CACTVS 3.341COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
OpenEye OEToolkits 1.5.0CN(Cc1cc(cc(c1)OC)OC)c2cc3c(nc(nc3nc2)N)N

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SMILES CANONICAL

CACTVS 3.341COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
OpenEye OEToolkits 1.5.0CN(Cc1cc(cc(c1)OC)OC)c2cc3c(nc(nc3nc2)N)N

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InChI

InChI 1.03InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)

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InChIKey

InChI 1.03XWCCXDBXMCTZPW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~6~-(3,5-dimethoxybenzyl)-N~6~-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
OpenEye OEToolkits 1.5.0N6-[(3,5-dimethoxyphenyl)methyl]-N6-methyl-pyrido[5,6-e]pyrimidine-2,4,6-triamine

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PDB entries

Showing all 1 items

PDB-1ly4:
Analysis of quinazoline and PYRIDO[2,3D]PYRIMIDINE N9-C10 reversed bridge antifolates in complex with NADP+ and Pneumocystis carinii dihydrofolate reductase

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