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SummaryGeometryRelated PDB entries

3EH

Summary
Name:3-(diethylamino)propyl (3-{[5-(3,4-dimethoxyphenyl)-2-oxo-2H-1,3,4-thiadiazin-3(6H)-yl]methyl}phenyl)carbamate
Formula:C26 H34 N4 O5 S
Formal charge:0
Formula weight:514.637 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-(diethylamino)propyl (3-{[5-(3,4-dimethoxyphenyl)-2-oxo-2H-1,3,4-thiadiazin-3(6H)-yl]methyl}phenyl)carbamate
OpenEye OEToolkits1.7.63-(diethylamino)propyl N-[3-[[5-(3,4-dimethoxyphenyl)-2-oxidanylidene-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OCCCN(CC)CC)Nc1cccc(c1)CN3N=C(c2cc(OC)c(OC)cc2)CSC3=O
InChIInChI1.03InChI=1S/C26H34N4O5S/c1-5-29(6-2)13-8-14-35-25(31)27-21-10-7-9-19(15-21)17-30-26(32)36-18-22(28-30)20-11-12-23(33-3)24(16-20)34-4/h7,9-12,15-16H,5-6,8,13-14,17-18H2,1-4H3,(H,27,31)
InChIKeyInChI1.03WVYHFPSGWCCXMO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(CSC2=O)c3ccc(OC)c(OC)c3)c1
SMILESCACTVS3.385CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(CSC2=O)c3ccc(OC)c(OC)c3)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6CCN(CC)CCCOC(=O)Nc1cccc(c1)CN2C(=O)SCC(=N2)c3ccc(c(c3)OC)OC
SMILESOpenEye OEToolkits1.7.6CCN(CC)CCCOC(=O)Nc1cccc(c1)CN2C(=O)SCC(=N2)c3ccc(c(c3)OC)OC

222415

PDB entries from 2024-07-10

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