SEQ2FUN

BioLiP

PDB CCD ID: FU5
Number of entries in BioLiP: 2
Chemical formula: C15 H15 Cl F3 N3 O
InChI: InChI=1S/C15H15ClF3N3O/c1-9-8-11(22-14(20)21-9)13-10(16)4-2-5-12(13)23-7-3-6-15(17,18)19/h2,4-5,8H,3,6-7H2,1H3,(H2,20,21,22)
InChIKey: SHQYMCWXQPPEMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(nc(n1)N)c2c(cccc2Cl)OCCCC(F)(F)F
CACTVS 3.370Cc1cc(nc(N)n1)c2c(Cl)cccc2OCCCC(F)(F)F
ACDLabs 12.01FC(F)(F)CCCOc1c(c(Cl)ccc1)c2nc(nc(c2)C)N
Name:4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine
ChEMBL: CHEMBL1738804
ZINC: ZINC000066156457
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).