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SummaryGeometryRelated PDB entries

A1JA6

Summary
Name:~{N}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methyl]ethanamide
Formula:C32 H45 Cl2 N5 O
Formal charge:0
Formula weight:586.639 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]methyl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C32H45Cl2N5O/c1-24(40)35-21-25-3-9-37(10-4-25)22-26-15-27(17-28(16-26)29-18-30(33)20-31(34)19-29)23-38-11-13-39(14-12-38)32-5-7-36(2)8-6-32/h15-20,25,32H,3-14,21-23H2,1-2H3,(H,35,40)
InChIKeyInChI1.06CZHJIRYUHXUOHG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCC(CC1)N2CCN(CC2)Cc3cc(CN4CCC(CC4)CNC(C)=O)cc(c3)c5cc(Cl)cc(Cl)c5
SMILESCACTVS3.385CN1CCC(CC1)N2CCN(CC2)Cc3cc(CN4CCC(CC4)CNC(C)=O)cc(c3)c5cc(Cl)cc(Cl)c5
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(=O)NCC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCN(CC4)C5CCN(CC5)C
SMILESOpenEye OEToolkits2.0.7CC(=O)NCC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCN(CC4)C5CCN(CC5)C

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PDB entries from 2026-02-11

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