EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:125102 - (1S,5R)-3-(3-methylphenyl)sulfonyl-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane

ChEBI IDCHEBI:125102
ChEBI Name(1S,5R)-3-(3-methylphenyl)sulfonyl-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane
Stars
DownloadsMolfile
FormulaC22H22N4O2S
Net Charge0
Average Mass406.511
Monoisotopic Mass406.14635
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3N[C@H](C2)C3c2ccc(-c3cncnc3)cc2)c1
InChIInChI=1S/C22H22N4O2S/c1-15-3-2-4-19(9-15)29(27,28)26-12-20-22(21(13-26)25-20)17-7-5-16(6-8-17)18-10-23-14-24-11-18/h2-11,14,20-22,25H,12-13H2,1H3/t20-,21+,22?
InChIKeyOCUSHSOFWHSZMS-CBQGHPETSA-N
ChEBI Ontology
Outgoing Relation(s)
(1S,5R)-3-(3-methylphenyl)sulfonyl-7-[4-(5-pyrimidinyl)phenyl]-3,6-diazabicyclo[3.1.1]heptane (CHEBI:125102) is a pyrimidines (CHEBI:39447)
Manual XrefsDatabases
LSM-36564LINCS