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- ChemComp-D23: 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: D23
NameName: 6-(3-aminophenyl)-N-(tert-butyl)-2-(trifluoromethyl)quinazolin-4-amine
Synonyms: DIN-234325

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Chemical information

Composition
Formula: C19H19F3N4 / Number of atoms: 45 / Formula weight: 360.376 / Formal charge: 0
Others

2b53

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D23 / Model coordinates PDB-ID: 2B53
History
Create componentSep 28, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04FC(F)(F)c3nc1c(cc(cc1)c2cccc(N)c2)c(n3)NC(C)(C)C
CACTVS 3.341CC(C)(C)Nc1nc(nc2ccc(cc12)c3cccc(N)c3)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(C)(C)Nc1c2cc(ccc2nc(n1)C(F)(F)F)c3cccc(c3)N

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)Nc1nc(nc2ccc(cc12)c3cccc(N)c3)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(C)(C)Nc1c2cc(ccc2nc(n1)C(F)(F)F)c3cccc(c3)N

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InChI

InChI 1.03InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)

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InChIKey

InChI 1.03XQKJVNGGVLHNLA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
OpenEye OEToolkits 1.5.06-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine

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PDB entries

Showing all 1 items

PDB-2b53:
Human cyclin dependent kinase 2 (CDK2) complexed with DIN-234325

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