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- ChemComp-R4S: N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: R4S
NameName: N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide

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Chemical information

Composition
Formula: C18H22FN7O2 / Number of atoms: 50 / Formula weight: 387.411 / Formal charge: 0
Others

6vny

Type: non-polymer / PDB classification: HETAIN / Three letter code: R4S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VNY
History
Create componentJan 30, 2020
Initial releaseApr 8, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01n1cc(cn1CCO)Nc2ncc(c(n2)N3CC4C(C3)(C4)NC(C5CC5)=O)F
CACTVS 3.385OCCn1cc(Nc2ncc(F)c(n2)N3C[CH]4C[C]4(C3)NC(=O)C5CC5)cn1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC(=O)C5CC5)F

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SMILES CANONICAL

CACTVS 3.385OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)C5CC5)cn1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)C5CC5)F

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InChI

InChI 1.03InChI=1S/C18H22FN7O2/c19-14-7-20-17(22-13-6-21-26(9-13)3-4-27)23-15(14)25-8-12-5-18(12,10-25)24-16(28)11-1-2-11/h6-7,9,11-12,27H,1-5,8,10H2,(H,24,28)(H,20,22,23)/t12-,18-/m1/s1

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InChIKey

InChI 1.03GYRPAYDYHMZXQT-KZULUSFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide
OpenEye OEToolkits 2.0.7~{N}-[(1~{S},5~{R})-3-[5-fluoranyl-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide

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PDB entries

Showing all 2 items

PDB-6vny:
Crystal structure of TYK2 kinase with compound 10

PDB-6w8l:
Crystal structure of JAK1 kinase with compound 10

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