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- ChemComp-FRV: 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMI... -

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Basic information

EntryDatabase: PDB chemical components / ID: FRV
NameName: 4-{[4-(1-cyclopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide

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Chemical information

Composition
Formula: C18H20N6O2S / Number of atoms: 47 / Formula weight: 384.455 / Formal charge: 0
Others

2w06

Type: non-polymer / Three letter code: FRV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W06
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)(NC)c1ccc(cc1)Nc2nccc(n2)c3cnc(n3C4CC4)C
CACTVS 3.341CN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C4CC4)cc1
OpenEye OEToolkits 1.5.0Cc1ncc(n1C2CC2)c3ccnc(n3)Nc4ccc(cc4)S(=O)(=O)NC

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SMILES CANONICAL

CACTVS 3.341CN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C4CC4)cc1
OpenEye OEToolkits 1.5.0Cc1ncc(n1C2CC2)c3ccnc(n3)Nc4ccc(cc4)S(=O)(=O)NC

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InChI

InChI 1.03InChI=1S/C18H20N6O2S/c1-12-21-11-17(24(12)14-5-6-14)16-9-10-20-18(23-16)22-13-3-7-15(8-4-13)27(25,26)19-2/h3-4,7-11,14,19H,5-6H2,1-2H3,(H,20,22,23)

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InChIKey

InChI 1.03MZWCVBFANHIPTJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-{[4-(1-cyclopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide
OpenEye OEToolkits 1.5.04-[[4-(3-cyclopropyl-2-methyl-imidazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-2w06:
Structure of CDK2 in complex with an imidazolyl pyrimidine, compound 5c

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