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BioLiP

PDB CCD ID: QTI
Number of entries in BioLiP: 2
Chemical formula: C21 H22 F N3 O4 S3
InChI: InChI=1S/C21H22FN3O4S3/c22-20-7-2-1-6-19(20)21-9-8-16(30-21)15-24-10-12-25(13-11-24)32(28,29)18-5-3-4-17(14-18)31(23,26)27/h1-9,14H,10-13,15H2,(H2,23,26,27)
InChIKey: WDLYMEBZGQFHSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)c2ccc(s2)CN3CCN(CC3)S(=O)(=O)c4cccc(c4)S(=O)(=O)N)F
CACTVS 3.385N[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F
Name:3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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