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- ChemComp-090: N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTI... -

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Basic information

EntryDatabase: PDB chemical components / ID: 090
NameName: N-(2,3-dihydro-7,8-dimethoxyimidazo[1,2-C] quinazolin-5-yl)nicotinamide
Synonyms: N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-YL)NICOTINAMIDE; PIK-90

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Chemical information

Composition
Formula: C18H16N5O3 / Number of atoms: 42 / Formula weight: 350.351 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 90
History
Create componentOct 19, 2006
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 2020
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

ACDLabs 10.04O=C(c1cccnc1)Nc3nc2c(OC)c(OC)ccc2c4[n+]3ccn4
CACTVS 3.341COc1ccc2c3[nH]cc[n+]3c(NC(=O)c4cccnc4)nc2c1OC
OpenEye OEToolkits 1.5.0COc1ccc2c(c1OC)nc([n+]3c2[nH]cc3)NC(=O)c4cccnc4

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SMILES CANONICAL

CACTVS 3.341COc1ccc2c3[nH]cc[n+]3c(NC(=O)c4cccnc4)nc2c1OC
OpenEye OEToolkits 1.5.0COc1ccc2c(c1OC)nc([n+]3c2[nH]cc3)NC(=O)c4cccnc4

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InChI

InChI 1.03InChI=1S/C18H15N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-10H,1-2H3,(H,20,21,22,24)/p+1

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InChIKey

InChI 1.03GLZPAFCYKOIQQZ-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.047,8-dimethoxy-5-[(pyridin-3-ylcarbonyl)amino]-1H-imidazo[1,2-c]quinazolin-4-ium
OpenEye OEToolkits 1.5.0N-(7,8-dimethoxy-1H-imidazo[1,2-c]quinazolin-4-ium-5-yl)pyridine-3-carboxamide

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PDB entries

Showing all 3 items

PDB-2chx:
A pharmacological map of the PI3-K family defines a role for p110alpha in signaling: The structure of complex of phosphoinositide 3-kinase gamma with inhibitor PIK-90

PDB-2x6i:
THE CRYSTAL STRUCTURE OF THE DROSOPHILA CLASS III PI3-KINASE VPS34 IN COMPLEX WITH PIK-90

PDB-7bi9:
PI3KC2a core in complex with PIK90

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