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- ChemComp-6VM: (4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6VM
NameName: (4~{S})-3-(2,2-dimethylpropyl)-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: C24H31N3O / Number of atoms: 59 / Formula weight: 377.522 / Formal charge: 0
Others

5kpm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6VM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KPM
History
Create componentJul 5, 2016
Other modificationJul 5, 2016
Initial releaseMar 14, 2018
External linksUniChem / ChemSpider / PubChem / 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)(C)Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C](C)(c4ccccc4)c12
OpenEye OEToolkits 2.0.5CC1(CC2=C(C(=O)C1)C(c3c([nH]nc3N2)CC(C)(C)C)(C)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C@@](C)(c4ccccc4)c12
OpenEye OEToolkits 2.0.5C[C@@]1(c2c([nH]nc2NC3=C1C(=O)CC(C3)(C)C)CC(C)(C)C)c4ccccc4

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InChI

InChI 1.03InChI=1S/C24H31N3O/c1-22(2,3)12-17-20-21(27-26-17)25-16-13-23(4,5)14-18(28)19(16)24(20,6)15-10-8-7-9-11-15/h7-11H,12-14H2,1-6H3,(H2,25,26,27)/t24-/m1/s1

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InChIKey

InChI 1.03YZRXTIGAQRIAEX-XMMPIXPASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(4~{S})-3-(2,2-dimethylpropyl)-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-5kpm:
Glycogen Synthase Kinase 3 beta Complexed with BRD3731

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