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F65

Summary
Name:methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate
Formula:C30 H43 N3 O4 S
Formal charge:0
Formula weight:541.745 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6methyl 4-(azepan-1-yl)-3-[[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]sulfonylamino]benzoate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C30H43N3O4S/c1-32-21-17-25(18-22-32)10-6-5-9-24-11-14-27(15-12-24)38(35,36)31-28-23-26(30(34)37-2)13-16-29(28)33-19-7-3-4-8-20-33/h11-16,23,25,31H,3-10,17-22H2,1-2H3
InChIKeyInChI1.03HLBWOHTYZSIRPE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3)c1
SMILESCACTVS3.385COC(=O)c1ccc(N2CCCCCC2)c(N[S](=O)(=O)c3ccc(CCCCC4CCN(C)CC4)cc3)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6CN1CCC(CC1)CCCCc2ccc(cc2)S(=O)(=O)Nc3cc(ccc3N4CCCCCC4)C(=O)OC
SMILESOpenEye OEToolkits2.0.6CN1CCC(CC1)CCCCc2ccc(cc2)S(=O)(=O)Nc3cc(ccc3N4CCCCCC4)C(=O)OC

221051

PDB entries from 2024-06-12

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