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- ChemComp-KES: N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: KES
NameName: N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

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Chemical information

Composition
Formula: C17H11ClF2N6O2 / Number of atoms: 39 / Formula weight: 404.758 / Formal charge: 0
Others

6n79

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KES / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N79
History
Create componentNov 29, 2018
Initial releaseApr 24, 2019
External linksUniChem / ChemSpider / 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 12.01c2nn1cccnc1c2C(=O)Nc3cnnc3c4cc(ccc4OC(F)F)Cl
CACTVS 3.385FC(F)Oc1ccc(Cl)cc1c2[nH]ncc2NC(=O)c3cnn4cccnc34
OpenEye OEToolkits 2.0.6c1cnc2c(cnn2c1)C(=O)Nc3cn[nH]c3c4cc(ccc4OC(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385FC(F)Oc1ccc(Cl)cc1c2[nH]ncc2NC(=O)c3cnn4cccnc34
OpenEye OEToolkits 2.0.6c1cnc2c(cnn2c1)C(=O)Nc3cn[nH]c3c4cc(ccc4OC(F)F)Cl

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InChI

InChI 1.03InChI=1S/C17H11ClF2N6O2/c18-9-2-3-13(28-17(19)20)10(6-9)14-12(8-22-25-14)24-16(27)11-7-23-26-5-1-4-21-15(11)26/h1-8,17H,(H,22,25)(H,24,27)

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InChIKey

InChI 1.03KHCFKCPXXJQHMH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 2.0.6~{N}-[5-[2-[bis(fluoranyl)methoxy]-5-chloranyl-phenyl]-1~{H}-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6n79:
Structure of the human JAK1 kinase domain with compound 20

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