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- ChemComp-2GU: 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2GU
NameName: 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide

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Chemical information

Composition
Formula: C26H22FN5O2 / Number of atoms: 56 / Formula weight: 455.484 / Formal charge: 0
Others

4n3r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2GU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4N3R
History
Create componentOct 17, 2013
Initial releaseDec 11, 2013
External linksUniChem / ChemSpider / 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

ACDLabs 12.01Fc3ccc(c2cc1cnc(nc1cc2)N)cc3C(=O)Nc4ccc5c(c4)NC(=O)CC5(C)C
CACTVS 3.385CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(ccc3F)c4ccc5nc(N)ncc5c4)ccc12
OpenEye OEToolkits 1.7.6CC1(CC(=O)Nc2c1ccc(c2)NC(=O)c3cc(ccc3F)c4ccc5c(c4)cnc(n5)N)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(ccc3F)c4ccc5nc(N)ncc5c4)ccc12
OpenEye OEToolkits 1.7.6CC1(CC(=O)Nc2c1ccc(c2)NC(=O)c3cc(ccc3F)c4ccc5c(c4)cnc(n5)N)C

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InChI

InChI 1.03InChI=1S/C26H22FN5O2/c1-26(2)12-23(33)31-22-11-17(5-6-19(22)26)30-24(34)18-10-15(3-7-20(18)27)14-4-8-21-16(9-14)13-29-25(28)32-21/h3-11,13H,12H2,1-2H3,(H,30,34)(H,31,33)(H2,28,29,32)

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InChIKey

InChI 1.03CPSBEKUNRLHZKJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide
OpenEye OEToolkits 1.7.65-(2-azanylquinazolin-6-yl)-N-(4,4-dimethyl-2-oxidanylidene-1,3-dihydroquinolin-7-yl)-2-fluoranyl-benzamide

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PDB entries

Showing all 1 items

PDB-4n3r:
Co-crystal structure of tankyrase 1 with compound 2 (5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide)

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