1-[[(4S,5S)-8-(3-cyanophenyl)-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-(2,5-difluorophenyl)-1-methylurea (CHEBI:106398)

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CHEBI:106398 - 1-[[(4S,5S)-8-(3-cyanophenyl)-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-(2,5-difluorophenyl)-1-methylurea

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ChEBI ID	CHEBI:106398
ChEBI Name	1-[[(4S,5S)-8-(3-cyanophenyl)-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-(2,5-difluorophenyl)-1-methylurea
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Downloads	Molfile

Formula	C29H30F2N4O5S
Net Charge	0
Average Mass	584.645
Monoisotopic Mass	584.19050
SMILES	C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O
InChI	InChI=1S/C29H30F2N4O5S/c1-18-15-35(19(2)17-36)41(38,39)28-10-7-22(21-6-4-5-20(11-21)14-32)12-26(28)40-27(18)16-34(3)29(37)33-25-13-23(30)8-9-24(25)31/h4-13,18-19,27,36H,15-17H2,1-3H3,(H,33,37)/t18-,19+,27+/m0/s1
InChIKey	KZMWOMHQUKXWRI-DSNGTPCMSA-N

ChEBI Ontology

Outgoing Relation(s)
	1-[[(4S,5S)-8-(3-cyanophenyl)-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-(2,5-difluorophenyl)-1-methylurea (CHEBI:106398) is a ureas (CHEBI:47857)

Manual Xrefs	Databases
LSM-17757	LINCS