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SummaryGeometryRelated PDB entries

3WH

Summary
Name:N-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxamide
Formula:C20 H23 I N6 O
Formal charge:0
Formula weight:490.341 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxamide
OpenEye OEToolkits1.9.2N-ethyl-4-[[4-(1H-indol-3-yl)-5-iodanyl-pyrimidin-2-yl]amino]piperidine-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCC)N4CCC(Nc3nc(c2c1ccccc1nc2)c(I)cn3)CC4
InChIInChI1.03InChI=1S/C20H23IN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)
InChIKeyInChI1.03AUFRUDIABNXVLI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCNC(=O)N1CCC(CC1)Nc2ncc(I)c(n2)c3c[nH]c4ccccc34
SMILESCACTVS3.385CCNC(=O)N1CCC(CC1)Nc2ncc(I)c(n2)c3c[nH]c4ccccc34
SMILES_CANONICALOpenEye OEToolkits1.9.2CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)I
SMILESOpenEye OEToolkits1.9.2CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)I

220472

PDB entries from 2024-05-29

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