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CHEBI:44661 - olomoucine

ChEBI IDCHEBI:44661
ChEBI Nameolomoucine
Stars
DefinitionA 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor.
Last Modified30 October 2019
DownloadsMolfile
FormulaC15H18N6O
Net Charge0
Average Mass298.350
Monoisotopic Mass298.15421
SMILESCn1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIInChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
InChIKeyGTVPOLSIJWJJNY-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of cyclin-dependent kinase (EC 2.7.11.22).
ChEBI Ontology
Outgoing Relation(s)
olomoucine (CHEBI:44661) has role EC 2.7.11.22 (cyclin-dependent kinase) inhibitor (CHEBI:82665)
olomoucine (CHEBI:44661) is a 2,6-diaminopurines (CHEBI:38001)
olomoucine (CHEBI:44661) is a ethanolamines (CHEBI:23981)
IUPAC Name 
2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethanol
Synonyms  Source
2-(hydroxyethylamino)-6-benzylamino-9-methylpurineChEBI
6-(benzylamino)-2-(2-hydroxyethylamino)-9-methylpurineChEBI
2-[[9-methyl-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-ethanolChEBI
2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-olIUPAC
2-(2-hydroxyethylamino)-6-(benzylamino)-9-methylpurineChemIDplus
olomucineLINCS
Manual XrefsDatabases
OLOPDBeChem
LSM-3857LINCS
HMDB0035233HMDB
FDB013890FooDB
DB02116DrugBank
CPD-5442MetaCyc
Registry NumbersSources
CAS:101622-51-9ChemIDplus
Citations