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BioLiP

PDB CCD ID: W75
Number of entries in BioLiP: 2
Chemical formula: C15 H16 N2 O6
InChI: InChI=1S/C15H16N2O6/c1-22-9-5-8(6-10(7-9)23-2)3-4-11-12(14(19)20)16-15(21)17-13(11)18/h5-7H,3-4H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKey: WVWPBPAOHICERF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1)OC)CCC2=C(NC(=O)NC2=O)C(=O)O
CACTVS 3.370COc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc(OC)c1
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cc(OC)cc(OC)c2
Name:5-[2-(3,5-dimethoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3990712
ZINC: ZINC000098209551
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)(download the PDF file).
  • 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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