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- ChemComp-6QH: 5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6QH
NameName: 5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide

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Chemical information

Composition
Formula: C16H16ClN5O3 / Number of atoms: 41 / Formula weight: 361.783 / Formal charge: 0
Others

5k5n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6QH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K5N
History
Create componentMay 24, 2016
Other modificationJun 2, 2016
Initial releaseSep 21, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

CACTVS 3.385COc1ccc(cc1Cl)c2ocnc2C(=O)NCCCn3cncn3
OpenEye OEToolkits 2.0.5COc1ccc(cc1Cl)c2c(nco2)C(=O)NCCCn3cncn3

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1Cl)c2ocnc2C(=O)NCCCn3cncn3
OpenEye OEToolkits 2.0.5COc1ccc(cc1Cl)c2c(nco2)C(=O)NCCCn3cncn3

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InChI

InChI 1.03InChI=1S/C16H16ClN5O3/c1-24-13-4-3-11(7-12(13)17)15-14(20-10-25-15)16(23)19-5-2-6-22-9-18-8-21-22/h3-4,7-10H,2,5-6H2,1H3,(H,19,23)

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InChIKey

InChI 1.03RQFYFNAGNBUGFC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.55-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5k5n:
Crystal structure of GSK-3beta complexed with PF-04802367, a highly selective brain-penetrant kinase inhibitor

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