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BioLiP

PDB CCD ID: WTG
Number of entries in BioLiP: 1
Chemical formula: C20 H18 F N3 O5
InChI: InChI=1S/C20H18FN3O5/c1-29-15-10-11(6-7-14(15)25)8-9-22-19(27)16-17(26)20(28)24-18(23-16)12-4-2-3-5-13(12)21/h2-7,10,25-26H,8-9H2,1H3,(H,22,27)(H,23,24,28)
InChIKey: HSBCFDIQFPZSGO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccccc3F)O
CACTVS 3.385COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3F)ccc1O
ACDLabs 12.01c3c(c(OC)cc(CCNC(=O)C2=C(O)C(=O)N=C(c1c(cccc1)F)N2)c3)O
Name:2-(2-fluorophenyl)-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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