Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

4EE

Summary
Name:6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Formula:C19 H18 N4 O2 S
Formal charge:0
Formula weight:366.437 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
OpenEye OEToolkits1.9.26-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C4(c1ccc(OCC)cc1)=Nn3c(c2ccccc2OC)nnc3SC4
InChIInChI1.03InChI=1S/C19H18N4O2S/c1-3-25-14-10-8-13(9-11-14)16-12-26-19-21-20-18(23(19)22-16)15-6-4-5-7-17(15)24-2/h4-11H,3,12H2,1-2H3
InChIKeyInChI1.03YARXQDMQMCNVMB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCOc1ccc(cc1)C2=Nn3c(SC2)nnc3c4ccccc4OC
SMILESCACTVS3.385CCOc1ccc(cc1)C2=Nn3c(SC2)nnc3c4ccccc4OC
SMILES_CANONICALOpenEye OEToolkits1.9.2CCOc1ccc(cc1)C2=Nn3c(nnc3SC2)c4ccccc4OC
SMILESOpenEye OEToolkits1.9.2CCOc1ccc(cc1)C2=Nn3c(nnc3SC2)c4ccccc4OC

223532

PDB entries from 2024-08-07

PDB statisticsPDBj update infoContact PDBjnumon