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> Main
CHEBI:49840 - purvalanol B
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ChEBI Ontology
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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
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Molfile
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Molfile
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Formula
C20H25ClN6O3
Net Charge
0
Average Mass
432.90384
Monoisotopic Mass
432.16767
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-
{[(2
R
)-
1-
hydroxy-
3-
methylbutan-
2-
yl]amino}-
9-
(propan-
2-
yl)-
9
H
-
purin-
6-
yl]amino}benzoic acid
Synonyms
Sources
2-
chloro-
4-
{[2-
{[(1
R
)-
1-
(hydroxymethyl)-
2-
methylpropyl]amino}-
9-
isopropyl-
9
H
-
purin-
6-
yl]amino}benzoic acid
IUPAC
PURVALANOL
PDBeChem
Manual Xrefs
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