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CHEBI:49840 - purvalanol B

ChEBI IDCHEBI:49840
ChEBI Namepurvalanol B
Stars
Secondary ChEBI IDsCHEBI:38936, CHEBI:49839
Last Modified25 February 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC20H25ClN6O3
Net Charge0
Average Mass432.912
Monoisotopic Mass432.16767
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
InChIKeyZKDXRFMOHZVXSG-HNNXBMFYSA-N
Roles Classification
Biological Role:
protein kinase inhibitor  An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of protein kinases.
ChEBI Ontology
Outgoing Relation(s)
purvalanol B (CHEBI:49840) has role protein kinase inhibitor (CHEBI:37699)
purvalanol B (CHEBI:49840) is a purvalanol (CHEBI:38934)
IUPAC Name 
2-chloro-4-{[2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}benzoic acid
Synonyms  Source
2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-isopropyl-9H-purin-6-yl]amino}benzoic acidIUPAC
PURVALANOLPDBeChem
Manual XrefsDatabases
PVBPDBeChem
DB02733DrugBank
LSM-2923LINCS
Registry NumbersSources
Beilstein:8653450Beilstein