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SummaryGeometryRelated PDB entries

9P6

Summary
Name:2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide
Formula:C25 H32 N4 O3 S
Formal charge:0
Formula weight:468.612 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.62-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C25H32N4O3S/c1-25(2,3)29-23(18-5-7-20(31-4)8-6-18)21(15-27-29)24-28-19(16-33-24)13-22(30)26-14-17-9-11-32-12-10-17/h5-8,15-17H,9-14H2,1-4H3,(H,26,30)
InChIKeyInChI1.03SRKLUIJNVCRLFZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1)c2n(ncc2c3scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C
SMILESCACTVS3.385COc1ccc(cc1)c2n(ncc2c3scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)(C)n1c(c(cn1)c2nc(cs2)CC(=O)NCC3CCOCC3)c4ccc(cc4)OC
SMILESOpenEye OEToolkits2.0.6CC(C)(C)n1c(c(cn1)c2nc(cs2)CC(=O)NCC3CCOCC3)c4ccc(cc4)OC

218853

PDB entries from 2024-04-24

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