EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:96821 - (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one

ChEBI IDCHEBI:96821
ChEBI Name(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one
Stars
DownloadsMolfile
FormulaC22H34N6O3
Net Charge0
Average Mass430.553
Monoisotopic Mass430.26924
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)Cc1cccnc1
InChIInChI=1S/C22H34N6O3/c1-17-11-28(18(2)15-29)22(30)7-5-9-27-13-20(24-25-27)16-31-21(17)14-26(3)12-19-6-4-8-23-10-19/h4,6,8,10,13,17-18,21,29H,5,7,9,11-12,14-16H2,1-3H3/t17-,18-,21-/m0/s1
InChIKeyQSHHTQCGWZKCKD-WFXMLNOXSA-N
ChEBI Ontology
Outgoing Relation(s)
(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one (CHEBI:96821) is a azamacrocycle (CHEBI:52898)
(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one (CHEBI:96821) is a lactam (CHEBI:24995)
Manual XrefsDatabases
LSM-8200LINCS