EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:95307 - 1-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea

ChEBI IDCHEBI:95307
ChEBI Name1-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea
Stars
DownloadsMolfile
FormulaC35H45FN4O7S
Net Charge0
Average Mass684.831
Monoisotopic Mass684.29930
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccccc3)cc2C1=O
InChIInChI=1S/C35H45FN4O7S/c1-24-21-40(25(2)23-41)34(42)31-20-29(38-35(43)37-28-11-6-5-7-12-28)15-18-32(31)47-26(3)10-8-9-19-46-33(24)22-39(4)48(44,45)30-16-13-27(36)14-17-30/h5-7,11-18,20,24-26,33,41H,8-10,19,21-23H2,1-4H3,(H2,37,38,43)/t24-,25+,26-,33-/m0/s1
InChIKeyGEPQSEIVCGMSGO-CEMVDLCSSA-N
ChEBI Ontology
Outgoing Relation(s)
1-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea (CHEBI:95307) is a azamacrocycle (CHEBI:52898)
1-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea (CHEBI:95307) is a lactam (CHEBI:24995)
Manual XrefsDatabases
LSM-6659LINCS