1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea (CHEBI:106109)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:106109 - 1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea

Take structure to advanced search

ChEBI ID	CHEBI:106109
ChEBI Name	1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea
Stars
Downloads	Molfile

Formula	C21H29BrN4O6S
Net Charge	0
Average Mass	545.456
Monoisotopic Mass	544.09912
SMILES	Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C
InChI	InChI=1S/C21H29BrN4O6S/c1-12-9-26(13(2)11-27)33(29,30)19-7-6-16(22)8-17(19)31-18(12)10-25(5)21(28)23-20-14(3)24-32-15(20)4/h6-8,12-13,18,27H,9-11H2,1-5H3,(H,23,28)/t12-,13+,18-/m0/s1
InChIKey	YQEAZHSPJCEZGR-JCGVRSQUSA-N

ChEBI Ontology

Outgoing Relation(s)
	1-[[(4S,5R)-8-bromo-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea (CHEBI:106109) is a aromatic ether (CHEBI:35618)

Manual Xrefs	Databases
LSM-17470	LINCS