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3WQ

Summary
Name:1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone
Formula:C20 H21 N O4 S
Formal charge:0
Formula weight:371.45 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone
OpenEye OEToolkits1.7.61-[1-(2-methylsulfonylphenyl)-7-propoxy-indolizin-3-yl]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c3ccccc3c1cc(C(=O)C)n2c1cc(OCCC)cc2)C
InChIInChI1.03InChI=1S/C20H21NO4S/c1-4-11-25-15-9-10-21-18(14(2)22)13-17(19(21)12-15)16-7-5-6-8-20(16)26(3,23)24/h5-10,12-13H,4,11H2,1-3H3
InChIKeyInChI1.03KHWCPNJRJCNVRI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCOc1ccn2c(cc(c2c1)c3ccccc3[S](C)(=O)=O)C(C)=O
SMILESCACTVS3.385CCCOc1ccn2c(cc(c2c1)c3ccccc3[S](C)(=O)=O)C(C)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CCCOc1ccn2c(c1)c(cc2C(=O)C)c3ccccc3S(=O)(=O)C
SMILESOpenEye OEToolkits1.7.6CCCOc1ccn2c(c1)c(cc2C(=O)C)c3ccccc3S(=O)(=O)C

223532

PDB entries from 2024-08-07

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