SEQ2FUN

BioLiP

PDB CCD ID: LH0
Number of entries in BioLiP: 5
Chemical formula: C17 H14 Cl2 F2 N4 O S
InChI: InChI=1S/C17H14Cl2F2N4OS/c1-8(2)16(26)23-17-22-7-13(27-17)12-6-11(15(20)21)24-25(12)14-9(18)4-3-5-10(14)19/h3-8,15H,1-2H3,(H,22,23,26)
InChIKey: IVUGBSGLHRJSSP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C(=O)Nc1sc(cn1)c2cc(nn2c3c(Cl)cccc3Cl)C(F)F
OpenEye OEToolkits 2.0.7CC(C)C(=O)Nc1ncc(s1)c2cc(nn2c3c(cccc3Cl)Cl)C(F)F
Name:~{N}-[5-[2-[2,6-bis(chloranyl)phenyl]-5-[bis(fluoranyl)methyl]pyrazol-3-yl]-1,3-thiazol-2-yl]-2-methyl-propanamide
ChEMBL: CHEMBL2141887
ZINC: ZINC000072232826
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).