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SummaryGeometryRelated PDB entries

9WX

Summary
Name:ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-5-yl}sulfonyl)-1H-imidazol-1-yl]acetate
Formula:C23 H25 N5 O6 S
Formal charge:0
Formula weight:499.54 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-5-yl}sulfonyl)-1H-imidazol-1-yl]acetate
OpenEye OEToolkits2.0.6ethyl 2-[4-[3-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-5-yl]sulfonylimidazol-1-yl]ethanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCOC(Cn1cnc(c1)S(=O)(=O)n3c2nc(cnc2cc3)CCc4cc(cc(c4)OC)OC)=O
InChIInChI1.03InChI=1S/C23H25N5O6S/c1-4-34-22(29)14-27-13-21(25-15-27)35(30,31)28-8-7-20-23(28)26-17(12-24-20)6-5-16-9-18(32-2)11-19(10-16)33-3/h7-13,15H,4-6,14H2,1-3H3
InChIKeyInChI1.03GMHRLLCUAFMSGQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCOC(=O)Cn1cnc(c1)[S](=O)(=O)n2ccc3ncc(CCc4cc(OC)cc(OC)c4)nc23
SMILESCACTVS3.385CCOC(=O)Cn1cnc(c1)[S](=O)(=O)n2ccc3ncc(CCc4cc(OC)cc(OC)c4)nc23
SMILES_CANONICALOpenEye OEToolkits2.0.6CCOC(=O)Cn1cc(nc1)S(=O)(=O)n2ccc3c2nc(cn3)CCc4cc(cc(c4)OC)OC
SMILESOpenEye OEToolkits2.0.6CCOC(=O)Cn1cc(nc1)S(=O)(=O)n2ccc3c2nc(cn3)CCc4cc(cc(c4)OC)OC

223532

PDB entries from 2024-08-07

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