1-[[(4S,5S)-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-cyclopentyl-1-methylurea (CHEBI:109992)

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CHEBI:109992 - 1-[[(4S,5S)-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-cyclopentyl-1-methylurea

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ChEBI ID	CHEBI:109992
ChEBI Name	1-[[(4S,5S)-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-cyclopentyl-1-methylurea
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Formula	C21H32BrN3O5S
Net Charge	0
Average Mass	518.474
Monoisotopic Mass	517.12460
SMILES	C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCC2)Oc2cc(Br)ccc2S1(=O)=O
InChI	InChI=1S/C21H32BrN3O5S/c1-14-11-25(15(2)13-26)31(28,29)20-9-8-16(22)10-18(20)30-19(14)12-24(3)21(27)23-17-6-4-5-7-17/h8-10,14-15,17,19,26H,4-7,11-13H2,1-3H3,(H,23,27)/t14-,15+,19+/m0/s1
InChIKey	SZIKTFJCEPOTBZ-QMTMVMCOSA-N

ChEBI Ontology

Outgoing Relation(s)
	1-[[(4S,5S)-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-cyclopentyl-1-methylurea (CHEBI:109992) is a aromatic ether (CHEBI:35618)

Manual Xrefs	Databases
LSM-21419	LINCS