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F1W

Summary
Name:4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
Formula:C25 H34 N4 O2 S
Formal charge:0
Formula weight:454.628 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.64-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C25H34N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23(31)28-24(32)27-21-15-13-20(14-16-21)26-22(30)8-6-7-17-29(4)5/h9-16H,6-8,17H2,1-5H3,(H,26,30)(H2,27,28,31,32)
InChIKeyInChI1.03BVJSXSQRIUSRCO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1
SMILESCACTVS3.385CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)NC(=O)CCCCN(C)C
SMILESOpenEye OEToolkits2.0.6CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)NC(=O)CCCCN(C)C

217705

PDB entries from 2024-03-27

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