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- ChemComp-R4Y: (1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R4Y
NameName: (1S,2S)-2-cyano-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]cyclopropane-1-carboxamide

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Chemical information

Composition
Formula: C19H21FN8O2 / Number of atoms: 51 / Formula weight: 412.421 / Formal charge: 0
Others

6vnv

Type: non-polymer / PDB classification: HETAIN / Three letter code: R4Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VNV
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 12.01N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C#N)C5)=O
CACTVS 3.385OCCn1cc(Nc2ncc(F)c(n2)N3C[CH]4C[C]4(C3)NC(=O)[CH]5C[CH]5C#N)cn1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC(=O)C5CC5C#N)F

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SMILES CANONICAL

CACTVS 3.385OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)cn1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)F

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InChI

InChI 1.03InChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12-,14+,19-/m1/s1

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InChIKey

InChI 1.03OCNRQCROIYCWQL-NTHKCUKCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2S)-2-cyano-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]cyclopropane-1-carboxamide
OpenEye OEToolkits 2.0.7(1~{S},2~{S})-2-cyano-~{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]cyclopropane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-6vnv:
Crystal structure of TYK2 kinase with compound 14

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