(2S)-2-[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:127656)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:127656 - (2S)-2-[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Take structure to advanced search

ChEBI ID	CHEBI:127656
ChEBI Name	(2S)-2-[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
Stars
Downloads	Molfile

Formula	C20H31N3O4S
Net Charge	0
Average Mass	409.552
Monoisotopic Mass	409.20353
SMILES	CNC[C@H]1Oc2cc(C#CCN(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C
InChI	InChI=1S/C20H31N3O4S/c1-15-13-23(16(2)14-24)28(25,26)20-9-8-17(7-6-10-22(4)5)11-18(20)27-19(15)12-21-3/h8-9,11,15-16,19,21,24H,10,12-14H2,1-5H3/t15-,16-,19+/m0/s1
InChIKey	YIDCJSIMEGPZQS-TXPKVOOTSA-N

ChEBI Ontology

Outgoing Relation(s)
	(2S)-2-[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:127656) is a aromatic ether (CHEBI:35618)

Manual Xrefs	Databases
LSM-39213	LINCS