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- ChemComp-21E: 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 21E
NameName: 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C17H19N5O / Number of atoms: 42 / Formula weight: 309.366 / Formal charge: 0
Others

4m84

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 21E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M84
History
Create componentAug 15, 2013
Initial releaseOct 2, 2013
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

ACDLabs 12.01O=C(c3c(N)n(nc3c1nc2c(cc1)cccc2)C(C)(C)C)N
CACTVS 3.385CC(C)(C)n1nc(c2ccc3ccccc3n2)c(C(N)=O)c1N
OpenEye OEToolkits 1.7.6CC(C)(C)n1c(c(c(n1)c2ccc3ccccc3n2)C(=O)N)N

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)n1nc(c2ccc3ccccc3n2)c(C(N)=O)c1N
OpenEye OEToolkits 1.7.6CC(C)(C)n1c(c(c(n1)c2ccc3ccccc3n2)C(=O)N)N

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InChI

InChI 1.03InChI=1S/C17H19N5O/c1-17(2,3)22-15(18)13(16(19)23)14(21-22)12-9-8-10-6-4-5-7-11(10)20-12/h4-9H,18H2,1-3H3,(H2,19,23)

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InChIKey

InChI 1.03YKVANMRHVMVLJX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.7.65-azanyl-1-tert-butyl-3-quinolin-2-yl-pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4m84:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1455

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