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SummaryGeometryRelated PDB entries

FFW

Summary
Name:4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one
Formula:C20 H16 Cl N3 O4
Formal charge:0
Formula weight:397.812 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.64-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H16ClN3O4/c1-11-15(10-17-19(25)23-28-22-17)16-9-14(27-2)7-8-18(16)24(11)20(26)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,23,25)
InChIKeyInChI1.03VJZLOJXUWVYZRW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2n(c(C)c(CC3=NONC3=O)c2c1)C(=O)c4ccc(Cl)cc4
SMILESCACTVS3.385COc1ccc2n(c(C)c(CC3=NONC3=O)c2c1)C(=O)c4ccc(Cl)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC4=NONC4=O
SMILESOpenEye OEToolkits2.0.6Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC4=NONC4=O

222624

数据于2024-07-17公开中

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