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CHEBI:177520 - Apratastat

ChEBI IDCHEBI:177520
ChEBI NameApratastat
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H22N2O6S2
Net Charge0
Average Mass414.505
Monoisotopic Mass414.09193
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO
InChIInChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1
InChIKeyMAVDNGWEBZTACC-HNNXBMFYSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) Sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
Apratastat (CHEBI:177520) is a sulfonamide (CHEBI:35358)
IUPAC Name 
(3S)-N-hydroxy-4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulonyl-2,2-dimethylthiomorpholine-3-carboxamide
Manual XrefsDatabases
9627567ChemSpider
DB13020DrugBank
D08859KEGG DRUG
Registry NumbersSources
CAS:287405-51-0ChemIDplus