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Apratastat

PropertiesImage
MNX_IDMNXM42436 Image of MNXM42436
referencechebi:177520
formulaC17H22N2O6S2
global charge0
mol weight414.505
InChIKeyMAVDNGWEBZTACC-HNNXBMFYSA-N
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
SMILESCC1(C)SCCN(S(=O)(=O)C2=CC=C(OCC#CCO)C=C2)[C@H]1C(=O)NO
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM42436
SMILES (mnx)[CH3:1][C:17]1([CH3:2])[C@H:15]([C:16](=[N:18][OH:22])[OH:21])[N:19]([S:27]([C:14]2=[CH:8][CH:6]=[C:13]([O:25][CH2:11][C:4]#[C:3][CH2:10][OH:20])[CH:5]=[CH:7]2)(=[O:23])=[O:24])[CH2:9][CH2:12][S:26]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:177520
chebi:177520
MAVDNGWEBZTACC-HNNXBMFYSA-N 		Apratastat
(3S)-N-hydroxy-4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulonyl-2,2-dimethylthiomorpholine-3-carboxamide

kegg.drug:D08859
keggD:D08859
MAVDNGWEBZTACC-HNNXBMFYSA-N 		Apratastat (USAN/INN)
hmdb:HMDB0248530
MAVDNGWEBZTACC-UHFFFAOYSA-N 		Apratastat
N-hydroxy-4-{4-[(4-hydroxybut-2-yn-1-yl)oxy]benzenesulfonyl}-2,2-dimethylthiomorpholine-3-carboxamide

keggD:M_D08859 		secondary/obsolete/fantasy identifier