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- ChemComp-WXA: 5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: WXA
NameName: 5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

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Chemical information

Composition
Formula: C14H20N4O2S / Number of atoms: 41 / Formula weight: 308.399 / Formal charge: 0
Others

5s6n
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: WXA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S6N
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 12.01C1CCC(CN1c3c2c(CC)cnc2ncn3)S(C)(=O)=O
CACTVS 3.385CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C)(=O)=O)c12
OpenEye OEToolkits 2.0.7CCc1c[nH]c2c1c(ncn2)N3CCCC(C3)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CCc1c[nH]c2ncnc(N3CCC[C@H](C3)[S](C)(=O)=O)c12
OpenEye OEToolkits 2.0.7CCc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C14H20N4O2S/c1-3-10-7-15-13-12(10)14(17-9-16-13)18-6-4-5-11(8-18)21(2,19)20/h7,9,11H,3-6,8H2,1-2H3,(H,15,16,17)/t11-/m1/s1

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InChIKey

InChI 1.03KOOLXXAPHSXXFR-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits 2.0.75-ethyl-4-[(3~{R})-3-methylsulfonylpiperidin-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

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PDB entries

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PDB-5sov:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000893191027 - (S) and (R) isomers

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