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- ChemComp-ZO0: 4-(4-METHYL-1,4-DIAZEPAN-1-YL)-2-(TRIFLUOROMETHYL)QUINAZOLINE -

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Basic information

EntryDatabase: PDB chemical components / ID: ZO0
NameName: 4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline

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Chemical information

Composition
Formula: C15H17F3N4 / Number of atoms: 39 / Formula weight: 310.317 / Formal charge: 0
Others

2wz6

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZO0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WZ6
History
Create componentNov 23, 2009
Modify descriptorSep 9, 2011
Modify descriptorSep 5, 2014
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 12.01FC(F)(F)c1nc3c(c(n1)N2CCCN(C)CC2)cccc3
CACTVS 3.385CN1CCCN(CC1)c2nc(nc3ccccc23)C(F)(F)F
OpenEye OEToolkits 1.9.2CN1CCCN(CC1)c2c3ccccc3nc(n2)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CN1CCCN(CC1)c2nc(nc3ccccc23)C(F)(F)F
OpenEye OEToolkits 1.9.2CN1CCCN(CC1)c2c3ccccc3nc(n2)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H17F3N4/c1-21-7-4-8-22(10-9-21)13-11-5-2-3-6-12(11)19-14(20-13)15(16,17)18/h2-3,5-6H,4,7-10H2,1H3

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InChIKey

InChI 1.03VCBLSOZPKMFKJI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline
OpenEye OEToolkits 1.9.24-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline

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PDB entries

Showing all 1 items

PDB-2wz6:
G93A SOD1 mutant complexed with Quinazoline.

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