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- ChemComp-Z71: 4-amino-N-(3,5-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z71
NameName: 4-amino-N-(3,5-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

3r9o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z71 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R9O
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 12.01Fc1cc(cc(F)c1)NC(=O)c2sc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
CACTVS 3.370Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)Nc3cc(F)cc(F)c3
OpenEye OEToolkits 1.7.0c1cc(ccc1Nc2nc(c(s2)C(=O)Nc3cc(cc(c3)F)F)N)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)Nc3cc(F)cc(F)c3
OpenEye OEToolkits 1.7.0c1cc(ccc1Nc2nc(c(s2)C(=O)Nc3cc(cc(c3)F)F)N)S(=O)(=O)N

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InChI

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

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InChIKey

InChI 1.03XTIMXWZYVZMPGC-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3r9o:
CDK2 in complex with inhibitor RC-2-143

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