EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:110062 - 1-[[(2S,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

ChEBI IDCHEBI:110062
ChEBI Name1-[[(2S,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
Stars
DownloadsMolfile
FormulaC27H31F3N4O5
Net Charge0
Average Mass548.562
Monoisotopic Mass548.22465
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ncc(C#C[C@@H](C)O)cc2C1=O
InChIInChI=1S/C27H31F3N4O5/c1-16-13-34(17(2)15-35)25(37)22-11-19(6-5-18(3)36)12-31-24(22)39-23(16)14-33(4)26(38)32-21-9-7-20(8-10-21)27(28,29)30/h7-12,16-18,23,35-36H,13-15H2,1-4H3,(H,32,38)/t16-,17+,18+,23+/m0/s1
InChIKeyJSXDBGGCWARADO-PMECCGAFSA-N
ChEBI Ontology
Outgoing Relation(s)
1-[[(2S,3S)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CHEBI:110062) is a ureas (CHEBI:47857)
Manual XrefsDatabases
LSM-21489LINCS