SEQ2FUN

BioLiP

PDB CCD ID: 4TW
Number of entries in BioLiP: 2
Chemical formula: C18 H16 F N3 O3 S2
InChI: InChI=1S/C18H16FN3O3S2/c1-27(24,25)22-15-4-2-3-12(7-15)8-17(23)21-18-10-14(11-26-18)13-5-6-20-16(19)9-13/h2-7,9-11,22H,8H2,1H3,(H,21,23)
InChIKey: IVWXFGRLNHCKNV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2cc(cs2)c3ccnc(c3)F
CACTVS 3.385C[S](=O)(=O)Nc1cccc(CC(=O)Nc2scc(c2)c3ccnc(F)c3)c1
ACDLabs 12.01CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2cc(cs2)c3cc(ncc3)F
Name:N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide
ChEMBL: CHEMBL3580669
ZINC: ZINC000113836304
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).