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BioLiP

PDB CCD ID: WTD
Number of entries in BioLiP: 2
Chemical formula: C20 H17 F2 N3 O5
InChI: InChI=1S/C20H17F2N3O5/c1-30-14-9-10(5-6-13(14)26)7-8-23-19(28)16-17(27)20(29)25-18(24-16)15-11(21)3-2-4-12(15)22/h2-6,9,26-27H,7-8H2,1H3,(H,23,28)(H,24,25,29)
InChIKey: YORHGKVJYLNOPJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc3cc(CCNC(C2=C(C(=O)N=C(c1c(cccc1F)F)N2)O)=O)ccc3O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3c(cccc3F)F)O
CACTVS 3.385COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccc1O
Name:2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
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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