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- ChemComp-7YG: 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}PHENYL)-N-PYRIDIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7YG
NameName: 3-amino-6-(4-{[2-(dimethylamino)ethyl]sulfamoyl}phenyl)-N-pyridin-3-ylpyrazine-2-carboxamide

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Chemical information

Composition
Formula: C20H23N7O3S / Number of atoms: 54 / Formula weight: 441.507 / Formal charge: 0
Others

4acc

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7YG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ACC
History
Create componentDec 14, 2011
Modify descriptorSep 5, 2014
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(c1nc(cnc1N)c2ccc(cc2)S(=O)(=O)NCCN(C)C)Nc3cccnc3
CACTVS 3.385CN(C)CCN[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cccnc3
OpenEye OEToolkits 1.9.2CN(C)CCNS(=O)(=O)c1ccc(cc1)c2cnc(c(n2)C(=O)Nc3cccnc3)N

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SMILES CANONICAL

CACTVS 3.385CN(C)CCN[S](=O)(=O)c1ccc(cc1)c2cnc(N)c(n2)C(=O)Nc3cccnc3
OpenEye OEToolkits 1.9.2CN(C)CCNS(=O)(=O)c1ccc(cc1)c2cnc(c(n2)C(=O)Nc3cccnc3)N

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InChI

InChI 1.03InChI=1S/C20H23N7O3S/c1-27(2)11-10-24-31(29,30)16-7-5-14(6-8-16)17-13-23-19(21)18(26-17)20(28)25-15-4-3-9-22-12-15/h3-9,12-13,24H,10-11H2,1-2H3,(H2,21,23)(H,25,28)

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InChIKey

InChI 1.03HULMMZPBCUBDJN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-6-(4-{[2-(dimethylamino)ethyl]sulfamoyl}phenyl)-N-(pyridin-3-yl)pyrazine-2-carboxamide
OpenEye OEToolkits 1.9.23-azanyl-6-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-N-pyridin-3-yl-pyrazine-2-carboxamide

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PDB entries

Showing all 2 items

PDB-4acc:
GSK3b in complex with inhibitor

PDB-4acm:
CDK2 IN COMPLEX WITH 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}-PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE

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