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- ChemComp-WXY: (1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: WXY
NameName: (1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

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Chemical information

Composition
Formula: C16H20N4O / Number of atoms: 41 / Formula weight: 284.356 / Formal charge: 0
Others

5s6r
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: WXY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S6R
History
Create componentNov 17, 2020
Initial releaseJul 13, 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 12.01C4CCC3(CCCN3C(c2c1c(ncc1)ncn2)=O)CC4
CACTVS 3.385O=C(N1CCCC12CCCCC2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)C(=O)N3CCCC34CCCCC4

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SMILES CANONICAL

CACTVS 3.385O=C(N1CCCC12CCCCC2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)C(=O)N3CCCC34CCCCC4

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InChI

InChI 1.03InChI=1S/C16H20N4O/c21-15(13-12-5-9-17-14(12)19-11-18-13)20-10-4-8-16(20)6-2-1-3-7-16/h5,9,11H,1-4,6-8,10H2,(H,17,18,19)

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InChIKey

InChI 1.03VQJWUFYETGKQGL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
OpenEye OEToolkits 2.0.71-azaspiro[4.5]decan-1-yl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

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PDB entries

Showing all 1 items

PDB-5soz:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000827900828

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