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- ChemComp-AK4: (7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazol-5-yl)eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: AK4
NameName: (7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazol-5-yl)ethyl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)acetic acid

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Chemical information

Composition
Formula: C19H17ClN8O3S / Number of atoms: 49 / Formula weight: 472.908 / Formal charge: 0
Others

3d2k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AK4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D2K
History
Create componentMay 12, 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)CCNc3ncnc2c3n(nc2)CC(=O)O)Nc4cccc(Cl)c4
CACTVS 3.341OC(=O)Cn1ncc2ncnc(NCCc3sc(NC(=O)Nc4cccc(Cl)c4)nc3)c12
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(cnn4CC(=O)O)ncn3

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SMILES CANONICAL

CACTVS 3.341OC(=O)Cn1ncc2ncnc(NCCc3sc(NC(=O)Nc4cccc(Cl)c4)nc3)c12
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)NC(=O)Nc2ncc(s2)CCNc3c4c(cnn4CC(=O)O)ncn3

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InChI

InChI 1.03InChI=1S/C19H17ClN8O3S/c20-11-2-1-3-12(6-11)26-18(31)27-19-22-7-13(32-19)4-5-21-17-16-14(23-10-24-17)8-25-28(16)9-15(29)30/h1-3,6-8,10H,4-5,9H2,(H,29,30)(H,21,23,24)(H2,22,26,27,31)

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InChIKey

InChI 1.03WRGKHKVUWQKICT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazol-5-yl)ethyl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)acetic acid
OpenEye OEToolkits 1.5.02-[7-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-3d2k:
Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with [7-(2-{2-[3-(3-chloro-phenyl)-ureido]-thiazol-5-yl}-ethylamino)-pyrazolo[4,3-d]pyrimidin-1-yl]-acetic acid

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