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- ChemComp-UW4: 5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: UW4
NameName: 5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C21H25N5O2 / Number of atoms: 53 / Formula weight: 379.456 / Formal charge: 0
Others

4yjn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UW4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YJN
History
Create componentMar 9, 2015
Initial releaseNov 25, 2015
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(c1c(n(C(C)(C)C)nc1c3ccc2nc(ccc2c3)OC4CCC4)N)N
CACTVS 3.385CC(C)(C)n1nc(c2ccc3nc(OC4CCC4)ccc3c2)c(C(N)=O)c1N
OpenEye OEToolkits 1.9.2CC(C)(C)n1c(c(c(n1)c2ccc3c(c2)ccc(n3)OC4CCC4)C(=O)N)N

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)n1nc(c2ccc3nc(OC4CCC4)ccc3c2)c(C(N)=O)c1N
OpenEye OEToolkits 1.9.2CC(C)(C)n1c(c(c(n1)c2ccc3c(c2)ccc(n3)OC4CCC4)C(=O)N)N

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InChI

InChI 1.03InChI=1S/C21H25N5O2/c1-21(2,3)26-19(22)17(20(23)27)18(25-26)13-7-9-15-12(11-13)8-10-16(24-15)28-14-5-4-6-14/h7-11,14H,4-6,22H2,1-3H3,(H2,23,27)

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InChIKey

InChI 1.03BTTULLMSRICKGC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.9.25-azanyl-1-tert-butyl-3-(2-cyclobutyloxyquinolin-6-yl)pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4yjn:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1639

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