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- ChemComp-GW3: 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: GW3
NameName: 7-(1-ethyl-propyl)-7H-pyrrolo-[3,2-F]quinazoline-1,3-diamine
Synonyms: GW345

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Chemical information

Composition
Formula: C15H19N5 / Number of atoms: 39 / Formula weight: 269.345 / Formal charge: 0
Others

1aoe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GW3 / Model coordinates PDB-ID: 1AOE
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04n3c2ccc1c(ccn1C(CC)CC)c2c(nc3N)N
CACTVS 3.341CCC(CC)n1ccc2c1ccc3nc(N)nc(N)c23
OpenEye OEToolkits 1.5.0CCC(CC)n1ccc2c1ccc3c2c(nc(n3)N)N

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SMILES CANONICAL

CACTVS 3.341CCC(CC)n1ccc2c1ccc3nc(N)nc(N)c23
OpenEye OEToolkits 1.5.0CCC(CC)n1ccc2c1ccc3c2c(nc(n3)N)N

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InChI

InChI 1.03InChI=1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)

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InChIKey

InChI 1.03GCPJCLJGTVTGRF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.047-(1-ethylpropyl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
OpenEye OEToolkits 1.5.07-pentan-3-ylpyrrolo[3,2-f]quinazoline-1,3-diamine

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PDB entries

Showing all 1 items

PDB-1aoe:
CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE COMPLEXED WITH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (NADPH) AND 1,3-DIAMINO-7-(1-ETHYEPROPYE)-7H-PYRRALO-[3,2-F]QUINAZOLINE (GW345)

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