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- ChemComp-S6U: 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: S6U
NameName: 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate

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Chemical information

Composition
Formula: C12H12N4O4 / Number of atoms: 32 / Formula weight: 276.248 / Formal charge: 0
Others

5spt

Type: non-polymer / PDB classification: HETAIN / Three letter code: S6U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SPT
History
Create componentJun 23, 2022
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 12.01O=C1OCCN1CCOC(=O)c1ncnc2[NH]ccc21
CACTVS 3.385O=C1OCCN1CCOC(=O)c2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)C(=O)OCCN3CCOC3=O

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SMILES CANONICAL

CACTVS 3.385O=C1OCCN1CCOC(=O)c2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)C(=O)OCCN3CCOC3=O

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InChI

InChI 1.06InChI=1S/C12H12N4O4/c17-11(19-5-3-16-4-6-20-12(16)18)9-8-1-2-13-10(8)15-7-14-9/h1-2,7H,3-6H2,(H,13,14,15)

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InChIKey

InChI 1.06RHERHAVCXHCXQJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(2-oxo-1,3-oxazolidin-3-yl)ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
OpenEye OEToolkits 2.0.72-(2-oxidanylidene-1,3-oxazolidin-3-yl)ethyl 7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxylate

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PDB entries

Showing all 1 items

PDB-5spt:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000850008207

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