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- ChemComp-242: 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 242
NameName: 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
Synonyms: AMINOQUINAZOLINE 1

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Chemical information

Composition
Formula: C23H17F3N4O / Number of atoms: 48 / Formula weight: 422.402 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 242 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 9, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04FC(F)(F)c1cccc(c1)NC(=O)c4cc(c3cc2c(nc(nc2)N)cc3)c(cc4)C
CACTVS 3.341Cc1ccc(cc1c2ccc3nc(N)ncc3c2)C(=O)Nc4cccc(c4)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1ccc(cc1c2ccc3c(c2)cnc(n3)N)C(=O)Nc4cccc(c4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1c2ccc3nc(N)ncc3c2)C(=O)Nc4cccc(c4)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1ccc(cc1c2ccc3c(c2)cnc(n3)N)C(=O)Nc4cccc(c4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)

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InChIKey

InChI 1.03YEIASMOUYNOXGA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
OpenEye OEToolkits 1.5.03-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-2ofv:
crystal structure of aminoquinazoline 1 bound to Lck

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