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- ChemComp-KK2: 4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: KK2
NameName: 4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

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Chemical information

Composition
Formula: C15H15F3N4O / Number of atoms: 38 / Formula weight: 324.301 / Formal charge: 0
Others

4qab

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KK2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QAB
History
Create componentMay 5, 2014
Initial releaseJul 16, 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)c1ccc(cc1)c3nc(nc(N2CCOCC2)c3)N
CACTVS 3.385Nc1nc(cc(n1)c2ccc(cc2)C(F)(F)F)N3CCOCC3
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc(nc(n2)N)N3CCOCC3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Nc1nc(cc(n1)c2ccc(cc2)C(F)(F)F)N3CCOCC3
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc(nc(n2)N)N3CCOCC3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H15F3N4O/c16-15(17,18)11-3-1-10(2-4-11)12-9-13(21-14(19)20-12)22-5-7-23-8-6-22/h1-4,9H,5-8H2,(H2,19,20,21)

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InChIKey

InChI 1.03XZLXJMNYYMKDDT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
OpenEye OEToolkits 1.7.64-morpholin-4-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-4qab:
X-RAY STRUCTURE of ACETYLCHOLINE BINDING PROTEIN (ACHBP) IN COMPLEX WITH 4-(MORPHOLIN-4-YL)-6-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE

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