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SummaryGeometryRelated PDB entries

XSR

Summary
Name:1-[(4aM,10P)-7-(azetidin-1-yl)-10-[2-carboxy-3,4,6-trifluoro-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-5,5-dimethyldibenzo[b,e]silin-3(5H)-ylidene]azetidin-1-ium
Formula:C39 H47 F3 N3 O5 Si
Formal charge:1
Formula weight:722.888 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[(4aM,10P)-7-(azetidin-1-yl)-10-[2-carboxy-3,4,6-trifluoro-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-5,5-dimethyldibenzo[b,e]silin-3(5H)-ylidene]azetidin-1-ium
OpenEye OEToolkits2.0.72-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethyl-benzo[b][1]benzosilin-10-yl]-3,5,6-tris(fluoranyl)-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1c(F)c(F)c(C(=O)NCCOCCOCCCCCC)c(F)c1C=1c2ccc(cc2[Si](C)(C)C2=CC(\C=CC=12)=[N+]1/CCC1)N1CCC1
InChIInChI1.06InChI=1S/C39H46F3N3O5Si/c1-4-5-6-7-19-49-21-22-50-20-14-43-38(46)34-35(40)32(33(39(47)48)36(41)37(34)42)31-27-12-10-25(44-15-8-16-44)23-29(27)51(2,3)30-24-26(11-13-28(30)31)45-17-9-18-45/h10-13,23-24H,4-9,14-22H2,1-3H3,(H-,43,46,47,48)/p+1
InChIKeyInChI1.06ZQPHKFANJCSITK-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385CCCCCCOCCOCCNC(=O)c1c(F)c(F)c(C(O)=O)c(c1F)C2=C3C=C[C](C=C3[Si](C)(C)c4cc(ccc24)N5CCC5)=[N+]6C[CH2]C6
SMILESCACTVS3.385CCCCCCOCCOCCNC(=O)c1c(F)c(F)c(C(O)=O)c(c1F)C2=C3C=C[C](C=C3[Si](C)(C)c4cc(ccc24)N5CCC5)=[N+]6C[CH2]C6
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCCOCCOCCNC(=O)c1c(c(c(c(c1F)F)C(=O)O)C2=C3C=CC(=[N+]4CCC4)C=C3[Si](c5c2ccc(c5)N6CCC6)(C)C)F
SMILESOpenEye OEToolkits2.0.7CCCCCCOCCOCCNC(=O)c1c(c(c(c(c1F)F)C(=O)O)C2=C3C=CC(=[N+]4CCC4)C=C3[Si](c5c2ccc(c5)N6CCC6)(C)C)F

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PDB entries from 2026-03-11

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