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SummaryGeometryRelated PDB entries

A1JA4

Summary
Name:methyl 2-[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[[4-(2-methoxy-2-oxidanylidene-ethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]ethanoate
Formula:C30 H38 Cl2 N2 O4
Formal charge:0
Formula weight:561.54 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7methyl 2-[1-[[3-[3,5-bis(chloranyl)phenyl]-5-[[4-(2-methoxy-2-oxidanylidene-ethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]ethanoate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C30H38Cl2N2O4/c1-37-29(35)14-21-3-7-33(8-4-21)19-23-11-24(13-25(12-23)26-16-27(31)18-28(32)17-26)20-34-9-5-22(6-10-34)15-30(36)38-2/h11-13,16-18,21-22H,3-10,14-15,19-20H2,1-2H3
InChIKeyInChI1.06NDWSEVGIFGROAW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)C[C@@H]1CCN(CC1)Cc2cc(CN3CC[C@@H](CC3)CC(=O)OC)cc(c2)c4cc(Cl)cc(Cl)c4
SMILESCACTVS3.385COC(=O)C[CH]1CCN(CC1)Cc2cc(CN3CC[CH](CC3)CC(=O)OC)cc(c2)c4cc(Cl)cc(Cl)c4
SMILES_CANONICALOpenEye OEToolkits2.0.7COC(=O)CC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCC(CC4)CC(=O)OC
SMILESOpenEye OEToolkits2.0.7COC(=O)CC1CCN(CC1)Cc2cc(cc(c2)c3cc(cc(c3)Cl)Cl)CN4CCC(CC4)CC(=O)OC

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PDB entries from 2026-08-05

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