SEQ2FUN

BioLiP

PDB CCD ID: QK0
Number of entries in BioLiP: 1
Chemical formula: C20 H14 Cl F N4 O3 S2
InChI: InChI=1S/C20H14ClFN4O3S2/c1-11(27)24-20-25-16-7-2-12(9-18(16)30-20)13-8-17(19(21)23-10-13)26-31(28,29)15-5-3-14(22)4-6-15/h2-10,26H,1H3,(H,24,25,27)
InChIKey: YGBMCLDVRUGXOV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)S(=O)(=O)Nc4cc(c2ccc3nc(sc3c2)NC(=O)C)cnc4Cl
OpenEye OEToolkits 1.7.0CC(=O)Nc1nc2ccc(cc2s1)c3cc(c(nc3)Cl)NS(=O)(=O)c4ccc(cc4)F
CACTVS 3.370CC(=O)Nc1sc2cc(ccc2n1)c3cnc(Cl)c(N[S](=O)(=O)c4ccc(F)cc4)c3
Name:N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
ChEMBL: CHEMBL1615189
ZINC: ZINC000064744203

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).