SEQ2FUN

BioLiP

PDB CCD ID: QY3
Number of entries in BioLiP: 2
Chemical formula: C21 H23 F N4 O4 S3
InChI: InChI=1S/C21H23FN4O4S3/c22-18-4-2-1-3-17(18)20-8-5-15(31-20)14-25-9-11-26(12-10-25)33(29,30)16-6-7-19(23)21(13-16)32(24,27)28/h1-8,13H,9-12,14,23H2,(H2,24,27,28)
InChIKey: XZSUFNHHISUATE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc(cc1[S](N)(=O)=O)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)c2ccc(s2)CN3CCN(CC3)S(=O)(=O)c4ccc(c(c4)S(=O)(=O)N)N)F
Name:2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide
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).