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SummaryGeometryRelated PDB entries

VL1

Summary
Name:Gedatolisib
Synonyms:N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea
Formula:C32 H41 N9 O4
Formal charge:0
Formula weight:615.726 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea
OpenEye OEToolkits2.0.71-[4-[4-(dimethylamino)piperidin-1-yl]carbonylphenyl]-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(N1CCC(N(C)C)CC1)(c6ccc(NC(Nc2ccc(cc2)c4nc(N3CCOCC3)nc(n4)N5CCOCC5)=O)cc6)=O
InChIInChI1.03InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
InChIKeyInChI1.03DWZAEMINVBZMHQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)C1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6)cc2
SMILESCACTVS3.385CN(C)C1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.7CN(C)C1CCN(CC1)C(=O)c2ccc(cc2)NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6
SMILESOpenEye OEToolkits2.0.7CN(C)C1CCN(CC1)C(=O)c2ccc(cc2)NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6

218853

數據於2024-04-24公開中

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