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- ChemComp-FRT: N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FRT
NameName: N-(2-methoxyethyl)-4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)benzenesulfonamide

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Chemical information

Composition
Formula: C20H26N6O3S / Number of atoms: 56 / Formula weight: 430.524 / Formal charge: 0
Others

2w05

Type: non-polymer / Three letter code: FRT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W05
History
Create componentAug 8, 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=S(=O)(NCCOC)c1ccc(cc1)Nc2nccc(n2)c3cnc(n3C(C)C)C
CACTVS 3.341COCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1
OpenEye OEToolkits 1.5.0Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)NCCOC

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SMILES CANONICAL

CACTVS 3.341COCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1
OpenEye OEToolkits 1.5.0Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)NCCOC

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InChI

InChI 1.03InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)

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InChIKey

InChI 1.03LDXLQEXLXZCYSR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(2-methoxyethyl)-4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)benzenesulfonamide
OpenEye OEToolkits 1.5.0N-(2-methoxyethyl)-4-[[4-(2-methyl-3-propan-2-yl-imidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-2w05:
Structure of CDK2 in complex with an imidazolyl pyrimidine, compound 5b

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