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- ChemComp-Q11: 7-(2-methoxyphenyl)quinazoline-2,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: Q11
NameName: 7-(2-methoxyphenyl)quinazoline-2,4-diamine

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Chemical information

Composition
Formula: C15H14N4O / Number of atoms: 34 / Formula weight: 266.298 / Formal charge: 0
Others

3sqy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q11 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SQY
History
Create componentJul 22, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01n3c1c(ccc(c1)c2ccccc2OC)c(nc3N)N
CACTVS 3.370COc1ccccc1c2ccc3c(N)nc(N)nc3c2
OpenEye OEToolkits 1.7.2COc1ccccc1c2ccc3c(c2)nc(nc3N)N

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SMILES CANONICAL

CACTVS 3.370COc1ccccc1c2ccc3c(N)nc(N)nc3c2
OpenEye OEToolkits 1.7.2COc1ccccc1c2ccc3c(c2)nc(nc3N)N

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InChI

InChI 1.03InChI=1S/C15H14N4O/c1-20-13-5-3-2-4-10(13)9-6-7-11-12(8-9)18-15(17)19-14(11)16/h2-8H,1H3,(H4,16,17,18,19)

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InChIKey

InChI 1.03GZWYCJUKEDOCPW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(2-methoxyphenyl)quinazoline-2,4-diamine
OpenEye OEToolkits 1.7.27-(2-methoxyphenyl)quinazoline-2,4-diamine

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PDB entries

Showing all 1 items

PDB-3sqy:
S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-2,4-diaminoquinazolines

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