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SummaryGeometryRelated PDB entries

EUI

Summary
Name:[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-[3-OXIDANYL-3-[(2S)-PIPERIDIN-2-YL]AZETIDIN-1-YL]METHANONE
Formula:C21 H21 F3 I N3 O2
Formal charge:0
Formula weight:531.31 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone
OpenEye OEToolkits1.9.2[3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]-[3-oxidanyl-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N4CC(O)(C3NCCCC3)C4
InChIInChI1.03InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1
InChIKeyInChI1.03BSMCAPRUBJMWDF-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.385OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@@H]4CCCCN4
SMILESCACTVS3.385OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[CH]4CCCCN4
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)([C@@H]4CCCCN4)O
SMILESOpenEye OEToolkits1.9.2c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(C4CCCCN4)O

218853

PDB entries from 2024-04-24

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