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BioLiP

PDB CCD ID: 2XQ
Number of entries in BioLiP: 2
Chemical formula: C25 H23 F3 N2 O3
InChI: InChI=1S/C25H23F3N2O3/c1-16-22(15-32-21-9-8-18(26)24(27)25(21)28)33-20-7-2-6-19(23(16)20)31-12-4-11-30-14-17-5-3-10-29-13-17/h2-3,5-10,13,30H,4,11-12,14-15H2,1H3
InChIKey: FKIAZUIISXQFHC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc4ccc(OCc3oc2cccc(OCCCNCc1cccnc1)c2c3C)c(F)c4F
OpenEye OEToolkits 1.9.2Cc1c(oc2c1c(ccc2)OCCCNCc3cccnc3)COc4ccc(c(c4F)F)F
CACTVS 3.385Cc1c(COc2ccc(F)c(F)c2F)oc3cccc(OCCCNCc4cccnc4)c13
Name:3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
ChEMBL: CHEMBL347048
ZINC: ZINC000001909570
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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