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- ChemComp-1SK: 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1SK
NameName: 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide

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Chemical information

Composition
Formula: C21H19ClF3N5O / Number of atoms: 50 / Formula weight: 449.857 / Formal charge: 0
Others

7n93

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1SK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N93
History
Create componentJun 25, 2021
Initial releaseJul 6, 2022
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)c1cc(ccc1Cl)C(Nc1ncnc2c1cccc2C(N)=O)CN1CCC1
CACTVS 3.385NC(=O)c1cccc2c(N[CH](CN3CCC3)c4ccc(Cl)c(c4)C(F)(F)F)ncnc12
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)C(=O)N)ncnc2NC(CN3CCC3)c4ccc(c(c4)C(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1cccc2c(N[C@H](CN3CCC3)c4ccc(Cl)c(c4)C(F)(F)F)ncnc12
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)C(=O)N)ncnc2N[C@H](CN3CCC3)c4ccc(c(c4)C(F)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1

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InChIKey

InChI 1.03HXAUJHZZPCBFPN-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide
OpenEye OEToolkits 2.0.74-[[(1~{S})-2-(azetidin-1-yl)-1-[4-chloranyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide

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PDB entries

Showing all 1 items

PDB-7n93:
P70 S6K1 IN COMPLEX WITH MSC2363318A-1

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