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- ChemComp-6VK: (4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydro... -

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Basic information

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

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Chemical information

Composition
Formula: C22H25N3O / Number of atoms: 51 / Formula weight: 347.453 / Formal charge: 0
Others

5kpk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6VK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KPK
History
Create componentJul 5, 2016
Initial releaseMar 14, 2018
External linksUniChem / ChemSpider / 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 3.385CC1(C)CC(=O)C2=C(C1)Nc3n[nH]c(C4CC4)c3[C]2(C)c5ccccc5
OpenEye OEToolkits 2.0.5CC1(CC2=C(C(=O)C1)C(c3c([nH]nc3N2)C4CC4)(C)c5ccccc5)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CC(=O)C2=C(C1)Nc3n[nH]c(C4CC4)c3[C@]2(C)c5ccccc5
OpenEye OEToolkits 2.0.5C[C@@]1(c2c([nH]nc2NC3=C1C(=O)CC(C3)(C)C)C4CC4)c5ccccc5

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InChI

InChI 1.03InChI=1S/C22H25N3O/c1-21(2)11-15-17(16(26)12-21)22(3,14-7-5-4-6-8-14)18-19(13-9-10-13)24-25-20(18)23-15/h4-8,13H,9-12H2,1-3H3,(H2,23,24,25)/t22-/m1/s1

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InChIKey

InChI 1.03YKPIWOGXCSQLFH-JOCHJYFZSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5kpk:
Glycogen Synthase Kinase 3 beta Complexed with BRD0209

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