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- ChemComp-AK2: 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: AK2
NameName: 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea

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Chemical information

Composition
Formula: C18H15ClN6OS2 / Number of atoms: 43 / Formula weight: 430.934 / Formal charge: 0
Others

3d15

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AK2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D15
History
Create componentMay 5, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / CompTox / DrugBank / GtoPharmacology / PubChem / 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 10.04Clc1cccc(c1)NC(=O)Nc2ncc(s2)CCNc4ncnc3c4scc3
CACTVS 3.341Clc1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3

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SMILES CANONICAL

CACTVS 3.341Clc1cccc(NC(=O)Nc2sc(CCNc3ncnc4ccsc34)cn2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(ccs4)ncn3

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InChI

InChI 1.03InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)

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InChIKey

InChI 1.03FAYAUAZLLLJJGH-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3d15:
Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-(3-chloro-phenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)- ethyl]-thiazol-2-yl}-urea [SNS-314]

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