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- ChemComp-1K9: 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1K9
NameName: 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea

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Chemical information

Composition
Formula: C21H18F3N3O3S2 / Number of atoms: 50 / Formula weight: 481.511 / Formal charge: 0
Others

4ja8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1K9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JA8
History
Create componentMar 4, 2013
Initial releaseApr 10, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / SureChEMBL / 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

CACTVS 3.370FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3cscc3)[S](=O)(=O)NC4CC4)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)(=O)NC4CC4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3cscc3)[S](=O)(=O)NC4CC4)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)(=O)NC4CC4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)

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InChIKey

InChI 1.03CCAWRGNYALGPQH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.61-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea

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PDB entries

Showing all 1 items

PDB-4ja8:
Complex of Mitochondrial Isocitrate Dehydrogenase R140Q Mutant with AGI-6780 Inhibitor

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