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BioLiP

PDB CCD ID: N50
Number of entries in BioLiP: 2
Chemical formula: C11 H16 N2 O4
InChI: InChI=1S/C11H16N2O4/c1-7-9(4-8(5-14)6-15)12-11(17-3)13-10(7)16-2/h4,14-15H,5-6H2,1-3H3
InChIKey: YLFWDZOXQQHLDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(nc(nc1OC)OC)C=C(CO)CO
CACTVS 3.370COc1nc(OC)c(C)c(C=C(CO)CO)n1
ACDLabs 12.01O(c1nc(\C=C(/CO)CO)c(c(OC)n1)C)C
Name:2-[(2,6-dimethoxy-5-methylpyrimidin-4-yl)methylidene]propane-1,3-diol
ZINC: ZINC000095921341
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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