1-[[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CHEBI:125986)

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CHEBI:125986 - 1-[[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

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ChEBI ID	CHEBI:125986
ChEBI Name	1-[[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
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Downloads	Molfile

Formula	C28H38N4O6S
Net Charge	0
Average Mass	558.701
Monoisotopic Mass	558.25121
SMILES	COc1ccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CCN(C)C)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChI	InChI=1S/C28H38N4O6S/c1-20-17-32(21(2)19-33)39(35,36)27-14-9-22(8-7-15-30(3)4)16-25(27)38-26(20)18-31(5)28(34)29-23-10-12-24(37-6)13-11-23/h9-14,16,20-21,26,33H,15,17-19H2,1-6H3,(H,29,34)/t20-,21-,26+/m0/s1
InChIKey	BTAXIRVUQPPFKV-ISJBWFOZSA-N

ChEBI Ontology

Outgoing Relation(s)
	1-[[(4S,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CHEBI:125986) is a ureas (CHEBI:47857)

Manual Xrefs	Databases
LSM-37553	LINCS