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- ChemComp-UW1: 5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: UW1
NameName: 5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C19H23N5O2 / Number of atoms: 49 / Formula weight: 353.418 / Formal charge: 0
Others

4ona

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UW1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ONA
History
Create componentJan 30, 2014
Initial releaseMar 19, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01O=C(c3c(N)n(nc3c1cnc2c(c1)ccc(OCC)c2)C(C)(C)C)N
CACTVS 3.385CCOc1ccc2cc(cnc2c1)c3nn(c(N)c3C(N)=O)C(C)(C)C
OpenEye OEToolkits 1.7.6CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C(C)(C)C)N)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc2cc(cnc2c1)c3nn(c(N)c3C(N)=O)C(C)(C)C
OpenEye OEToolkits 1.7.6CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C(C)(C)C)N)C(=O)N

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InChI

InChI 1.03InChI=1S/C19H23N5O2/c1-5-26-13-7-6-11-8-12(10-22-14(11)9-13)16-15(18(21)25)17(20)24(23-16)19(2,3)4/h6-10H,5,20H2,1-4H3,(H2,21,25)

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InChIKey

InChI 1.03XZLFLNWUBLMFQW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.7.65-azanyl-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4ona:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1517

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