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SummaryGeometryRelated PDB entries

VJE

Summary
Name:2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide
Formula:C20 H17 Cl N4 O2 S
Formal charge:0
Formula weight:412.893 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H17ClN4O2S/c1-14-23-24-19(27-14)12-25(11-16-8-6-15(10-22)7-9-16)20(26)13-28-18-5-3-2-4-17(18)21/h2-9H,11-13H2,1H3
InChIKeyInChI1.03ZOCHVZHQWHVDHH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1
SMILESCACTVS3.385Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1nnc(o1)CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl
SMILESOpenEye OEToolkits2.0.7Cc1nnc(o1)CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl

222415

PDB entries from 2024-07-10

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