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- ChemComp-QXL: (3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane... -

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Basic information

EntryDatabase: PDB chemical components / ID: QXL
NameName: (3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-dione

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Chemical information

Composition
Formula: C11H14N4O2S / Number of atoms: 32 / Formula weight: 266.319 / Formal charge: 0
Others

5sr1

Type: non-polymer / PDB classification: HETAIN / Three letter code: QXL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SR1
History
Create componentJun 14, 2022
Initial releaseJul 6, 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=S1(=O)CCCC(Nc2ncnc3[NH]ccc32)C1
CACTVS 3.385O=[S]1(=O)CCC[CH](C1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)NC3CCCS(=O)(=O)C3

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SMILES CANONICAL

CACTVS 3.385O=[S]1(=O)CCC[C@H](C1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N[C@@H]3CCCS(=O)(=O)C3

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InChI

InChI 1.03InChI=1S/C11H14N4O2S/c16-18(17)5-1-2-8(6-18)15-11-9-3-4-12-10(9)13-7-14-11/h3-4,7-8H,1-2,5-6H2,(H2,12,13,14,15)/t8-/m1/s1

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InChIKey

InChI 1.03AZZWDFMEYOBJAU-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-dione
OpenEye OEToolkits 2.0.7~{N}-[(3~{R})-1,1-bis(oxidanylidene)thian-3-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-5sr1:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z1272415642 - (R) isomer

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