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BioLiP

PDB CCD ID: 181
Number of entries in BioLiP: 11
Chemical formula: C13 H14 N2 O4 S
InChI: InChI=1S/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)
InChIKey: YWJXYUXIPSIOGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)SC2=CN(C(=O)NC2=O)COCCO
ACDLabs 10.04O=C2C(Sc1ccccc1)=CN(C(=O)N2)COCCO
CACTVS 3.341OCCOCN1C=C(Sc2ccccc2)C(=O)NC1=O
Name:1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE
DrugBank: DB06872
ZINC: ZINC000001542124
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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