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- ChemComp-AK7: 1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AK7
NameName: 1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

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Chemical information

Composition
Formula: C17H15BrF3N7OS / Number of atoms: 45 / Formula weight: 502.312 / Formal charge: 0
Others

3dj7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AK7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DJ7
History
Create componentJun 24, 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 10.04O=C(Nc1ncc(s1)CCNc2ncnc(N)c2Br)Nc3cccc(c3)C(F)(F)F
CACTVS 3.341Nc1ncnc(NCCc2sc(NC(=O)Nc3cccc(c3)C(F)(F)F)nc2)c1Br
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c(c(ncn3)N)Br)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc(NCCc2sc(NC(=O)Nc3cccc(c3)C(F)(F)F)nc2)c1Br
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c(c(ncn3)N)Br)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H15BrF3N7OS/c18-12-13(22)25-8-26-14(12)23-5-4-11-7-24-16(30-11)28-15(29)27-10-3-1-2-9(6-10)17(19,20)21/h1-3,6-8H,4-5H2,(H3,22,23,25,26)(H2,24,27,28,29)

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InChIKey

InChI 1.03RLZZNXXMMUZRIT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits 1.5.03-[5-[2-[(6-amino-5-bromo-pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea

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PDB entries

Showing all 1 items

PDB-3dj7:
Crystal structure of the mouse Aurora-A catalytic domain (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with Compound 130.

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