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BioLiP

PDB CCD ID: UNS
Number of entries in BioLiP: 1
Chemical formula: C25 H20 F N3 O4
InChI: InChI=1S/C25H20FN3O4/c1-15-11-22(16(2)20-12-17(14-27)3-5-19(15)20)33-21-6-4-18(26)13-23(21)32-10-9-29-8-7-24(30)28-25(29)31/h3-8,11-13H,9-10H2,1-2H3,(H,28,30,31)
InChIKey: JOZUOHBWIKONKE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(c2c1ccc(c2)C#N)C)Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F
CACTVS 3.385Cc1cc(Oc2ccc(F)cc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N
ACDLabs 12.01c2(c1c(cc(cc1)C#N)c(C)c(c2)Oc4ccc(cc4OCCN3C=CC(=O)NC3=O)F)C
Name:7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5,8-dimethylnaphthalene-2-carbonitrile
ChEMBL: CHEMBL3955409
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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