SEQ2FUN

BioLiP

PDB CCD ID: M0B
Number of entries in BioLiP: 1
Chemical formula: C21 H20 F3 N3 O2
InChI: InChI=1S/C21H20F3N3O2/c1-11(2)28-21-18(29-19-15(22)5-4-6-16(19)23)12(3)27(26-21)20-17(24)9-14(10-25-20)13-7-8-13/h4-6,9-11,13H,7-8H2,1-3H3
InChIKey: JNAABFZPXJJMPX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)Oc1nn(c(C)c1Oc2c(F)cccc2F)c3ncc(cc3F)C4CC4
OpenEye OEToolkits 2.0.7Cc1c(c(nn1c2c(cc(cn2)C3CC3)F)OC(C)C)Oc4c(cccc4F)F
Name:2-[4-[2,6-bis(fluoranyl)phenoxy]-5-methyl-3-propan-2-yloxy-pyrazol-1-yl]-5-cyclopropyl-3-fluoranyl-pyridine
ChEMBL: CHEMBL3589752
ZINC: ZINC000473107605
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).