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- ChemComp-AK1: 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: AK1
NameName: 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea

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Chemical information

Composition
Formula: C19H15F3N6OS2 / Number of atoms: 46 / Formula weight: 464.487 / Formal charge: 0
Others

3d14

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AK1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D14
History
Create componentMay 5, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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)c1cc(ccc1)NC(=O)Nc2ncc(s2)CCNc4ncnc3c4scc3
CACTVS 3.341FC(F)(F)c1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341FC(F)(F)c1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)

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InChIKey

InChI 1.03JJHXPDTVQKWKHA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits 1.5.01-[5-[2-(thieno[2,3-e]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

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PDB entries

Showing all 1 items

PDB-3d14:
Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)-ethyl]- thiazol-2-yl}-3-(3-trifluoromethyl-phenyl)-urea

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