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- ChemComp-KEJ: N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo... -

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Basic information

EntryDatabase: PDB chemical components / ID: KEJ
NameName: N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

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Chemical information

Composition
Formula: C18H15ClN6O2 / Number of atoms: 42 / Formula weight: 382.804 / Formal charge: 0
Others

6n77

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KEJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N77
History
Create componentNov 29, 2018
Initial releaseApr 24, 2019
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / 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 12.01c1(cc(Cl)ccc1OC)c4nn(cc4NC(=O)c3c2ncccn2nc3)C
CACTVS 3.385COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cnn4cccnc34
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)c2cc(ccc2OC)Cl)NC(=O)c3cnn4c3nccc4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cnn4cccnc34
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)c2cc(ccc2OC)Cl)NC(=O)c3cnn4c3nccc4

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InChI

InChI 1.03InChI=1S/C18H15ClN6O2/c1-24-10-14(16(23-24)12-8-11(19)4-5-15(12)27-2)22-18(26)13-9-21-25-7-3-6-20-17(13)25/h3-10H,1-2H3,(H,22,26)

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InChIKey

InChI 1.03PBBLZBUJHLNSRL-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6n77:
Structure of the human JAK1 kinase domain with compound 15

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