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- ChemComp-6VL: (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6VL
NameName: (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

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Chemical information

Composition
Formula: C20H23N3O / Number of atoms: 47 / Formula weight: 321.416 / Formal charge: 0
Others

5kpl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6VL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KPL
History
Create componentJul 5, 2016
Other modificationJul 5, 2016
Initial releaseMar 14, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC[C]1(c2ccccc2)c3c[nH]nc3NC4=C1C(=O)CC(C)(C)C4
OpenEye OEToolkits 2.0.5CCC1(c2c[nH]nc2NC3=C1C(=O)CC(C3)(C)C)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC[C@]1(c2ccccc2)c3c[nH]nc3NC4=C1C(=O)CC(C)(C)C4
OpenEye OEToolkits 2.0.5CC[C@@]1(c2c[nH]nc2NC3=C1C(=O)CC(C3)(C)C)c4ccccc4

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InChI

InChI 1.03InChI=1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12H,4,10-11H2,1-3H3,(H2,21,22,23)/t20-/m0/s1

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InChIKey

InChI 1.03NCKLQXXBRWCYMA-FQEVSTJZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

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PDB entries

Showing all 4 items

PDB-5kpl:
Glycogen Synthase Kinase 3 beta Complexed with BRD0705

PDB-5t31:
Exploiting an Asp-Glu switch in Glycogen Synthase Kinase 3 to design paralog selective inhibitors for use in acute myeloid leukemia

PDB-7sxf:
BIO-2895 (BRD0705) bound GSK3alpha-axin complex

PDB-7sxj:
BIO-2895 (BRD0705) bound GSK3beta-axin complex

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