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SummaryGeometryRelated PDB entries

XUZ

Summary
Name:N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide
Synonyms:RLY-2608
Formula:C29 H14 Cl F5 N6 O2
Formal charge:0
Formula weight:608.905 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide
OpenEye OEToolkits2.0.7~{N}-[(3~{R})-3-(2-chloranyl-5-fluoranyl-phenyl)-6-(5-cyano-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-oxidanylidene-2,3-dihydroisoindol-4-yl]-3-fluoranyl-5-(trifluoromethyl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cc(cc(F)c1)C(=O)Nc1cc(cc2C(=O)NC(c3cc(F)ccc3Cl)c21)c1ccc2ncnn2c1C#N
InChIInChI1.06InChI=1S/C29H14ClF5N6O2/c30-21-3-1-16(31)10-19(21)26-25-20(28(43)40-26)7-13(18-2-4-24-37-12-38-41(24)23(18)11-36)8-22(25)39-27(42)14-5-15(29(33,34)35)9-17(32)6-14/h1-10,12,26H,(H,39,42)(H,40,43)/t26-/m0/s1
InChIKeyInChI1.06VYWRYBZVVSPTQN-SANMLTNESA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(Cl)c(c1)[C@@H]2NC(=O)c3cc(cc(NC(=O)c4cc(F)cc(c4)C(F)(F)F)c23)c5ccc6ncnn6c5C#N
SMILESCACTVS3.385Fc1ccc(Cl)c(c1)[CH]2NC(=O)c3cc(cc(NC(=O)c4cc(F)cc(c4)C(F)(F)F)c23)c5ccc6ncnn6c5C#N
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(cc1F)[C@H]2c3c(cc(cc3NC(=O)c4cc(cc(c4)F)C(F)(F)F)c5ccc6ncnn6c5C#N)C(=O)N2)Cl
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1F)C2c3c(cc(cc3NC(=O)c4cc(cc(c4)F)C(F)(F)F)c5ccc6ncnn6c5C#N)C(=O)N2)Cl

223532

PDB entries from 2024-08-07

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