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- ChemComp-IL6: 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[1-(2,2,2-trifluoroethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: IL6
NameName: 6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C18H16F3N7O / Number of atoms: 45 / Formula weight: 403.361 / Formal charge: 0
Others

5sfk

Type: non-polymer / PDB classification: HETAIN / Three letter code: IL6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFK
History
Create componentJan 26, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / 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 12.01FC(F)(F)Cn1ccc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2)n1
CACTVS 3.385FC(F)(F)Cn1ccc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)n1
OpenEye OEToolkits 2.0.7c1cc(nc(c1Nc2cncnc2)C(=O)Nc3ccn(n3)CC(F)(F)F)C4CC4

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)Cn1ccc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)n1
OpenEye OEToolkits 2.0.7c1cc(nc(c1Nc2cncnc2)C(=O)Nc3ccn(n3)CC(F)(F)F)C4CC4

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InChI

InChI 1.03InChI=1S/C18H16F3N7O/c19-18(20,21)9-28-6-5-15(27-28)26-17(29)16-14(24-12-7-22-10-23-8-12)4-3-13(25-16)11-1-2-11/h3-8,10-11,24H,1-2,9H2,(H,26,27,29)

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InChIKey

InChI 1.03YMNNJCGMLOHCSN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.76-cyclopropyl-3-(pyrimidin-5-ylamino)-~{N}-[1-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5sfk:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc(ccc1Nc2cncnc2)C3CC3)C(=O)Nc4nn(CC(F)(F)F)cc4, micromolar IC50=0.00639

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