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- ChemComp-3NW: 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3NW
NameName: 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea

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Chemical information

Composition
Formula: C24H34N8OS / Number of atoms: 68 / Formula weight: 482.645 / Formal charge: 0
Others

3nww

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3NW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NWW
History
Create componentJul 14, 2010
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 12.01O=C(NCC)NCc1ccccc1c3nc(nc(c2sc(nc2)NC(C)C)c3)NCCN(C)C
CACTVS 3.370CCNC(=O)NCc1ccccc1c2cc(nc(NCCN(C)C)n2)c3sc(NC(C)C)nc3
OpenEye OEToolkits 1.7.0CCNC(=O)NCc1ccccc1c2cc(nc(n2)NCCN(C)C)c3cnc(s3)NC(C)C

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SMILES CANONICAL

CACTVS 3.370CCNC(=O)NCc1ccccc1c2cc(nc(NCCN(C)C)n2)c3sc(NC(C)C)nc3
OpenEye OEToolkits 1.7.0CCNC(=O)NCc1ccccc1c2cc(nc(n2)NCCN(C)C)c3cnc(s3)NC(C)C

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InChI

InChI 1.03InChI=1S/C24H34N8OS/c1-6-25-23(33)27-14-17-9-7-8-10-18(17)19-13-20(21-15-28-24(34-21)29-16(2)3)31-22(30-19)26-11-12-32(4)5/h7-10,13,15-16H,6,11-12,14H2,1-5H3,(H,28,29)(H2,25,27,33)(H,26,30,31)

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InChIKey

InChI 1.03JQWPDTBHOVYRPB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl)benzyl]-3-ethylurea
OpenEye OEToolkits 1.7.01-[[2-[2-(2-dimethylaminoethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]-3-ethyl-urea

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PDB entries

Showing all 1 items

PDB-3nww:
P38 Alpha kinase complexed with a 2-aminothiazol-5-yl-pyrimidine based inhibitor

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