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SummaryGeometryRelated PDB entries

Y6Y

Summary
Name:3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
Formula:C27 H28 N4 O3 S2
Formal charge:0
Formula weight:520.666 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.73-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3
InChIKeyInChI1.03UJGTUKMAJVCBIS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5ccc(cc5)[S](C)(=O)=O
SMILESCACTVS3.385Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5ccc(cc5)[S](C)(=O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(ccc1c2ccc(cc2)S(=O)(=O)C)OCc3nnc(n3c4cccnc4)SC5CCCC5
SMILESOpenEye OEToolkits2.0.7Cc1cc(ccc1c2ccc(cc2)S(=O)(=O)C)OCc3nnc(n3c4cccnc4)SC5CCCC5

222415

PDB entries from 2024-07-10

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