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- ChemComp-PRD: N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: PRD
NameName: N6-(2,5-dimethoxy-benzyl)-N6-methyl-pyrido[2,3-D]pyrimidine-2,4,6-triamine

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Chemical information

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

1boz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PRD / Model coordinates PDB-ID: 1BOZ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)ccc3OC)C
CACTVS 3.341COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1
OpenEye OEToolkits 1.5.0CN(Cc1cc(ccc1OC)OC)c2cc3c(nc(nc3nc2)N)N

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SMILES CANONICAL

CACTVS 3.341COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1
OpenEye OEToolkits 1.5.0C[N@](Cc1cc(ccc1OC)OC)c2cc3c(nc(nc3nc2)N)N

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InChI

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

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InChIKey

InChI 1.03HZTFNSCZLJLPEO-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1boz:
STRUCTURE-BASED DESIGN AND SYNTHESIS OF LIPOPHILIC 2,4-DIAMINO-6-SUBSTITUTED QUINAZOLINES AND THEIR EVALUATION AS INHIBITORS OF DIHYDROFOLATE REDUCTASE AND POTENTIAL ANTITUMOR AGENTS

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