CHEBI:49840 - purvalanol B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name purvalanol B
ChEBI ID CHEBI:49840
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:38936, CHEBI:49839
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C20H25ClN6O3
Net Charge 0
Average Mass 432.90384
Monoisotopic Mass 432.168
InChI InChI=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
InChIKey ZKDXRFMOHZVXSG-HNNXBMFYSA-N
SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1
Roles Classification
Biological Role(s): protein kinase inhibitor
An EC 2.7.* (P-containing group transferase) inhibitor that interferes with the action of protein kinases.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-isopropyl-9H-purin-6-yl]amino}benzoic acid IUPAC
PURVALANOL PDBeChem
Database Links Databases
DB02733 DrugBank
LSM-2923 LINCS
PVB PDBeChem
View more database links
Registry Number Type Source
8653450 Beilstein Registry Number Beilstein
Last Modified
25 February 2016