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- ChemComp-Z67: 4-amino-N-(2,6-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z67
NameName: 4-amino-N-(2,6-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide

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Chemical information

Composition
Formula: C16H13F2N5O3S2 / Number of atoms: 41 / Formula weight: 425.433 / Formal charge: 0
Others

3r9h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z67 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R9H
History
Create componentMar 29, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01Fc1cccc(F)c1NC(=O)c2sc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
CACTVS 3.370Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)Nc3c(F)cccc3F
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)F)NC(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N)F

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SMILES CANONICAL

CACTVS 3.370Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)Nc3c(F)cccc3F
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)F)NC(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N)F

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InChI

InChI 1.03InChI=1S/C16H13F2N5O3S2/c17-10-2-1-3-11(18)12(10)22-15(24)13-14(19)23-16(27-13)21-8-4-6-9(7-5-8)28(20,25)26/h1-7H,19H2,(H,21,23)(H,22,24)(H2,20,25,26)

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InChIKey

InChI 1.03FQEUBNKUJIJESK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-amino-N-(2,6-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
OpenEye OEToolkits 1.7.04-azanyl-N-(2,6-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-3r9h:
CDK2 in complex with inhibitor RC-2-142

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