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SummaryGeometryRelated PDB entries

6P9

Summary
Name:[2-(phenylamino)-1,4-phenylene]bis({4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methanone)
Formula:C36 H51 N5 O2
Formal charge:0
Formula weight:585.822 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[2-(phenylamino)-1,4-phenylene]bis({4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methanone)
OpenEye OEToolkits2.0.4[3-phenylazanyl-4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl-phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1CC(CCN1C(=O)c5c(Nc2ccccc2)cc(C(=O)N4CCC(CCN3CCCC3)CC4)cc5)CCN6CCCC6
InChIInChI1.03InChI=1S/C36H51N5O2/c42-35(40-24-14-29(15-25-40)12-22-38-18-4-5-19-38)31-10-11-33(34(28-31)37-32-8-2-1-3-9-32)36(43)41-26-16-30(17-27-41)13-23-39-20-6-7-21-39/h1-3,8-11,28-30,37H,4-7,12-27H2
InChIKeyInChI1.03MJSAAVJPPGYWEY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(N1CC[C@H](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[C@H](CCN5CCCC5)CC4)c(Nc6ccccc6)c3
SMILESCACTVS3.385O=C(N1CC[CH](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[CH](CCN5CCCC5)CC4)c(Nc6ccccc6)c3
SMILES_CANONICALOpenEye OEToolkits2.0.4c1ccc(cc1)Nc2cc(ccc2C(=O)N3CCC(CC3)CCN4CCCC4)C(=O)N5CCC(CC5)CCN6CCCC6
SMILESOpenEye OEToolkits2.0.4c1ccc(cc1)Nc2cc(ccc2C(=O)N3CCC(CC3)CCN4CCCC4)C(=O)N5CCC(CC5)CCN6CCCC6

225946

PDB entries from 2024-10-09

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