SEQ2FUN

BioLiP

PDB CCD ID: IQX
Number of entries in BioLiP: 2
Chemical formula: C16 H16 F N5 O3 S3
InChI: InChI=1S/C16H16FN5O3S3/c1-7-13(27-16(20-7)21-9(3)23)11-5-12(14(17)18-6-11)22-28(24,25)15-8(2)19-10(4)26-15/h5-6,22H,1-4H3,(H,20,21,23)
InChIKey: IGQXOMRFMBZFBD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=O)Nc1sc(c(C)n1)c2cnc(F)c(N[S](=O)(=O)c3sc(C)nc3C)c2
OpenEye OEToolkits 1.7.0Cc1c(sc(n1)NC(=O)C)c2cc(c(nc2)F)NS(=O)(=O)c3c(nc(s3)C)C
ACDLabs 12.01O=S(=O)(c1sc(nc1C)C)Nc3cc(c2sc(nc2C)NC(=O)C)cnc3F
Name:N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide;
N-[5-[5-[(2,4-dimethylthiazol-5-yl)sulfonylamino]-6-fluoro-3-pyridyl]-4-methyl-thiazol-2-yl]acetamide
ChEMBL: CHEMBL1233655
ZINC: ZINC000035998145
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).