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BioLiP

PDB CCD ID: QSL
Number of entries in BioLiP: 2
Chemical formula: C10 H12 N4 O2 S
InChI: InChI=1S/C10H12N4O2S/c15-17(16)4-7(5-17)3-12-10-8-1-2-11-9(8)13-6-14-10/h1-2,6-7H,3-5H2,(H2,11,12,13,14)
InChIKey: HQLHPXNPOGHZFK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S1(=O)CC(CNc2ncnc3[NH]ccc23)C1
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)NCC3CS(=O)(=O)C3
CACTVS 3.385O=[S]1(=O)CC(CNc2ncnc3[nH]ccc23)C1
Name:3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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