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SummaryGeometryRelated PDB entries

P51

Summary
Name:2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol
Formula:C25 H31 I N2 O2
Formal charge:0
Formula weight:518.43 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol
OpenEye OEToolkits1.9.22-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodanyl-4-(3-phenoxyprop-1-ynyl)phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Ic2c(O)c(cc(C#CCOc1ccccc1)c2)CN3CCC(N(CC)CC)CC3
InChIInChI1.03InChI=1S/C25H31IN2O2/c1-3-28(4-2)22-12-14-27(15-13-22)19-21-17-20(18-24(26)25(21)29)9-8-16-30-23-10-6-5-7-11-23/h5-7,10-11,17-18,22,29H,3-4,12-16,19H2,1-2H3
InChIKeyInChI1.03QHQZDNCRBPFORJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCOc3ccccc3
SMILESCACTVS3.385CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCOc3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.9.2CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCOc3ccccc3
SMILESOpenEye OEToolkits1.9.2CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCOc3ccccc3

223790

PDB entries from 2024-08-14

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