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SummaryGeometryRelated PDB entries

ED4

Summary
Name:tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate
Formula:C29 H40 N8 O4 S
Formal charge:0
Formula weight:596.744 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate
OpenEye OEToolkits1.5.0tert-butyl 4-[[2-[(4-cyanophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl-(1-methylimidazol-4-yl)sulfonyl-amino]methyl]piperidine-1-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(c1ncn(c1)C)N(CC2CCN(C(=O)OC(C)(C)C)CC2)CCN(c3ccc(C#N)cc3)Cc4cncn4C
SMILES_CANONICALCACTVS3.341Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C
SMILESCACTVS3.341Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)CC4CCN(CC4)C(=O)OC(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)(C)OC(=O)N1CCC(CC1)C[N@@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4cn(cn4)C
SMILESOpenEye OEToolkits1.5.0CC(C)(C)OC(=O)N1CCC(CC1)CN(CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4cn(cn4)C
InChIInChI1.03InChI=1S/C29H40N8O4S/c1-29(2,3)41-28(38)35-12-10-24(11-13-35)18-37(42(39,40)27-20-33(4)22-32-27)15-14-36(19-26-17-31-21-34(26)5)25-8-6-23(16-30)7-9-25/h6-9,17,20-22,24H,10-15,18-19H2,1-5H3
InChIKeyInChI1.03NYTPJJDEMIZHPE-UHFFFAOYSA-N

225946

PDB entries from 2024-10-09

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