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SummaryGeometryRelated PDB entries

R24

Summary
Name:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea
Formula:C30 H29 N7 O3
Formal charge:0
Formula weight:535.596 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea
OpenEye OEToolkits1.5.03-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-1-[3-[(6-nitroquinolin-4-yl)amino]phenyl]urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-][N+](=O)c5cc1c(nccc1Nc2cccc(c2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)cc5
SMILES_CANONICALCACTVS3.341Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5ccc(cc45)[N+]([O-])=O)c3)C(C)(C)C
SMILESCACTVS3.341Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5ccc(cc45)[N+]([O-])=O)c3)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccnc5c4cc(cc5)[N+](=O)[O-]
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccnc5c4cc(cc5)[N+](=O)[O-]
InChIInChI1.03InChI=1S/C30H29N7O3/c1-19-8-10-22(11-9-19)36-28(18-27(35-36)30(2,3)4)34-29(38)33-21-7-5-6-20(16-21)32-26-14-15-31-25-13-12-23(37(39)40)17-24(25)26/h5-18H,1-4H3,(H,31,32)(H2,33,34,38)
InChIKeyInChI1.03CWMPJFRIKZETON-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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