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BioLiP

PDB CCD ID: 353
Number of entries in BioLiP: 2
Chemical formula: C25 H19 Cl F2 N4 O4
InChI: InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc4c(nccc4Oc1ccc(cc1F)NC(=O)C3=C(OCC)C=CN(c2ccc(F)cc2)C3=O)N
OpenEye OEToolkits 1.5.0CCOC1=C(C(=O)N(C=C1)c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N
CACTVS 3.341CCOC1=C(C(=O)Nc2ccc(Oc3ccnc(N)c3Cl)c(F)c2)C(=O)N(C=C1)c4ccc(F)cc4
Name:N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
ChEMBL: CHEMBL460702
DrugBank: DB12064
ZINC: ZINC000039716080
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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