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BioLiP

PDB CCD ID: 1U6
Number of entries in BioLiP: 5
Chemical formula: C8 H12 N2 O2 S
InChI: InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3
InChIKey: SHBTUGJAKBRBBJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01S=C1N(C(=O)CC(=O)N1CC)CC
OpenEye OEToolkits 1.7.6CCN1C(=O)CC(=O)N(C1=S)CC
CACTVS 3.370CCN1C(=O)CC(=O)N(CC)C1=S
Name:1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
ChEMBL: CHEMBL2136061
ZINC: ZINC000000119654
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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