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CHEBI:134743 - simeprevir

Default Structure
ChEBI IDCHEBI:134743
ChEBI Namesimeprevir
Stars
Last Modified23 February 2017
DownloadsMolfile
FormulaC38H47N5O7S2
Net Charge0
Average Mass749.956
Monoisotopic Mass749.29169
SMILES[H][C@@]1(Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@@]2([H])C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@@]3([H])/C=C\CCCCN(C)C(=O)[C@]2([H])C1
InChIInChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1
InChIKeyJTZZSQYMACOLNN-VDWJNHBNSA-N
ChEBI Ontology
Outgoing Relation(s)
simeprevir (CHEBI:134743) is a azamacrocycle (CHEBI:52898)
simeprevir (CHEBI:134743) is a lactam (CHEBI:24995)
Synonyms  Source
olysioDrugCentral
simeprevir sodiumDrugCentral
TMC-435DrugCentral
TMC435350DrugCentral
Manual XrefsDatabases
4812DrugCentral
Registry NumbersSources
CAS:923604-59-5DrugCentral