SEQ2FUN

BioLiP

PDB CCD ID: 9PC
Number of entries in BioLiP: 2
Chemical formula: C14 H8 Cl F2 N3 O2 S
InChI: InChI=1S/C14H8ClF2N3O2S/c15-6-3-8-14(19-4-6)23-10(20-8)5-22-9-2-1-7(16)11(12(9)17)13(18)21/h1-4H,5H2,(H2,18,21)
InChIKey: INYJNSBDHOVLAH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)c1c(F)ccc(OCc2sc3ncc(Cl)cc3n2)c1F
ACDLabs 12.01Fc3ccc(OCc1nc2cc(Cl)cnc2s1)c(F)c3C(=O)N
OpenEye OEToolkits 1.7.6c1cc(c(c(c1OCc2nc3cc(cnc3s2)Cl)F)C(=O)N)F
Name:3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzamide;
PC190723
ChEMBL: CHEMBL511201
ZINC: ZINC000040878032
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).