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- ChemComp-5VS: 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5VS
NameName: 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one

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Chemical information

Composition
Formula: C23H21N5O2 / Number of atoms: 51 / Formula weight: 399.445 / Formal charge: 0
Others

5f9e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5VS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F9E
History
Create componentDec 11, 2015
Initial releaseMay 11, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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)NC(=O)c2ccc(cc2N1Cc3ccccc3)N4C(=O)Nc5ncccc45
OpenEye OEToolkits 2.0.4CC1(NC(=O)c2ccc(cc2N1Cc3ccccc3)N4c5cccnc5NC4=O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)NC(=O)c2ccc(cc2N1Cc3ccccc3)N4C(=O)Nc5ncccc45
OpenEye OEToolkits 2.0.4CC1(NC(=O)c2ccc(cc2N1Cc3ccccc3)N4c5cccnc5NC4=O)C

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InChI

InChI 1.03InChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30)

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InChIKey

InChI 1.03LOPPJVYTMBRTCK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.42,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one

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PDB entries

Showing all 1 items

PDB-5f9e:
Structure of Protein Kinase C theta with compound 10: 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one

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