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- ChemComp-COG: 2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]QUINAZOLINE -

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Basic information

EntryDatabase: PDB chemical components / ID: COG
NameName: 2,4-diamino-6-[N-(2',5'-dimethoxybenzyl)-N-methylamino]quinazoline

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Chemical information

Composition
Formula: C18H21N5O2 / Number of atoms: 46 / Formula weight: 339.392 / Formal charge: 0
Others

1ly3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: COG / Model coordinates PDB-ID: 1LY3
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 10.04n3c1c(cc(cc1)N(Cc2cc(OC)ccc2OC)C)c(nc3N)N
CACTVS 3.341COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
OpenEye OEToolkits 1.5.0CN(Cc1cc(ccc1OC)OC)c2ccc3c(c2)c(nc(n3)N)N

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SMILES CANONICAL

CACTVS 3.341COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
OpenEye OEToolkits 1.5.0CN(Cc1cc(ccc1OC)OC)c2ccc3c(c2)c(nc(n3)N)N

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InChI

InChI 1.03InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)

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InChIKey

InChI 1.03YBJANOUTWRTBDK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~6~-(2,5-dimethoxybenzyl)-N~6~-methylquinazoline-2,4,6-triamine
OpenEye OEToolkits 1.5.0N6-[(2,5-dimethoxyphenyl)methyl]-N6-methyl-quinazoline-2,4,6-triamine

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PDB entries

Showing all 1 items

PDB-1ly3:
ANALYSIS OF QUINAZOLINE AND PYRIDOPYRIMIDINE N9-C10 REVERSED BRIDGE ANTIFOLATES IN COMPLEX WITH NADP+ AND PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE

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