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TB4

Summary
Name:Vixotrigine
Synonyms:(2~{S},5~{R})-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide
Formula:C18 H19 F N2 O2
Formal charge:0
Formula weight:314.354 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(2~{S},5~{R})-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1
InChIKeyInChI1.06JESCETIFNOFKEU-SJORKVTESA-N
SMILES_CANONICALCACTVS3.385NC(=O)[C@@H]1CC[C@@H](N1)c2ccc(OCc3ccccc3F)cc2
SMILESCACTVS3.385NC(=O)[CH]1CC[CH](N1)c2ccc(OCc3ccccc3F)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(c(c1)COc2ccc(cc2)[C@H]3CC[C@H](N3)C(=O)N)F
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)COc2ccc(cc2)C3CCC(N3)C(=O)N)F

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PDB entries from 2024-07-10

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