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- ChemComp-TQ6: 5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: TQ6
NameName: 5-(4-morpholin-4-yl-phenylsulfanyl)-2,4-quinazolinediamine

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Chemical information

Composition
Formula: C18H19N5OS / Number of atoms: 44 / Formula weight: 353.441 / Formal charge: 0
Others

1ia4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TQ6 / Model coordinates PDB-ID: 1IA4
History
Create componentMar 23, 2001
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 10.04n1c(N)c4c(nc1N)cccc4Sc3ccc(N2CCOCC2)cc3
CACTVS 3.341Nc1nc(N)c2c(Sc3ccc(cc3)N4CCOCC4)cccc2n1
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)Sc3ccc(cc3)N4CCOCC4)c(nc(n2)N)N

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SMILES CANONICAL

CACTVS 3.341Nc1nc(N)c2c(Sc3ccc(cc3)N4CCOCC4)cccc2n1
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)Sc3ccc(cc3)N4CCOCC4)c(nc(n2)N)N

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InChI

InChI 1.03InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)

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InChIKey

InChI 1.03CZLWCJRHDBTCGQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[(4-morpholin-4-ylphenyl)sulfanyl]quinazoline-2,4-diamine
OpenEye OEToolkits 1.5.05-(4-morpholin-4-ylphenyl)sulfanylquinazoline-2,4-diamine

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PDB entries

Showing all 1 items

PDB-1ia4:
Candida albicans dihydrofolate reductase complex in which the dihydronicotinamide moiety of dihydro-nicotinamide-adenine-dinucleotide phosphate (NADPH) is displaced by 5-{[4-(4-MORPHOLINYL)PHENYL]SULFANYL}-2,4-QUINAZOLINEDIAMIN (GW2021)

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