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SummaryGeometryRelated PDB entries

7EK

Summary
Name:5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
Formula:C28 H42 N6 O4
Formal charge:0
Formula weight:526.671 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
OpenEye OEToolkits2.0.65-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]-1-phenyl-1,2,3-triazole-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(COC)CCc3c(C(N(CC(C)C)C2CNCC(C(N1CCOCC1)=O)C2)=O)nnn3c4ccccc4
InChIInChI1.03InChI=1S/C28H42N6O4/c1-21(2)20-33(24-17-22(18-29-19-24)27(35)32-12-15-38-16-13-32)28(36)26-25(11-7-8-14-37-3)34(31-30-26)23-9-5-4-6-10-23/h4-6,9-10,21-22,24,29H,7-8,11-20H2,1-3H3/t22-,24+/m1/s1
InChIKeyInChI1.03SEGBKNMSWABOBA-VWNXMTODSA-N
SMILES_CANONICALCACTVS3.385COCCCCc1n(nnc1C(=O)N(CC(C)C)[C@@H]2CNC[C@@H](C2)C(=O)N3CCOCC3)c4ccccc4
SMILESCACTVS3.385COCCCCc1n(nnc1C(=O)N(CC(C)C)[CH]2CNC[CH](C2)C(=O)N3CCOCC3)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3c(n(nn3)c4ccccc4)CCCCOC
SMILESOpenEye OEToolkits2.0.6CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3c(n(nn3)c4ccccc4)CCCCOC

219140

PDB entries from 2024-05-01

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