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SummaryGeometryRelated PDB entries

PUJ

Summary
Name:(1E,3S)-1-{10-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5,5-dimethyldibenz o[b,e]silin-3(5H)-ylidene}-3-fluoroazetidin-1-ium
Synonyms:JF635
Formula:C39 H48 F2 N3 O5 Si
Formal charge:1
Formula weight:704.898 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1E,3S)-1-{10-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5,5-dimethyldibenzo[b,e]silin-3(5H)-ylidene}-3-fluoroazetidin-1-ium
OpenEye OEToolkits2.0.72-[3-(3-fluoranylazetidin-1-ium-1-ylidene)-7-(3-fluoranylazetidin-1-yl)-5,5-dimethyl-benzo[b][1]benzosilin-10-yl]-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c15c(ccc(c1)N2CC(F)C2)C(c3c(ccc(c3)C(NCCOCCOCCCCCC)=O)C(O)=O)=C6C=C\C(=[N+]4/CC(F)C4)C=C6[Si]5(C)C
InChIInChI1.03InChI=1S/C39H47F2N3O5Si/c1-4-5-6-7-15-48-17-18-49-16-14-42-38(45)26-8-11-31(39(46)47)34(19-26)37-32-12-9-29(43-22-27(40)23-43)20-35(32)50(2,3)36-21-30(10-13-33(36)37)44-24-28(41)25-44/h8-13,19-21,27-28H,4-7,14-18,22-25H2,1-3H3,(H-,42,45,46,47)/p+1
InChIKeyInChI1.03WMFJHJNMBLRDFB-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3C=C[C](C=C3[Si](C)(C)c4cc(ccc24)N5CC(F)C5)=[N+]6C[CH](F)C6
SMILESCACTVS3.385CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3C=C[C](C=C3[Si](C)(C)c4cc(ccc24)N5CC(F)C5)=[N+]6C[CH](F)C6
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCCOCCOCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=[N+]4CC(C4)F)C=C3[Si](c5c2ccc(c5)N6CC(C6)F)(C)C)C(=O)O
SMILESOpenEye OEToolkits2.0.7CCCCCCOCCOCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=[N+]4CC(C4)F)C=C3[Si](c5c2ccc(c5)N6CC(C6)F)(C)C)C(=O)O

223532

数据于2024-08-07公开中

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