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BioLiP

PDB CCD ID: JNA
Number of entries in BioLiP: 1
Chemical formula: C11 H11 N O2 S2
InChI: InChI=1S/C11H11NO2S2/c13-16(14,11-6-2-1-3-7-11)12-9-10-5-4-8-15-10/h1-8,12H,9H2
InChIKey: CTZDYZKSKMNXAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=[S](=O)(NCc1sccc1)c2ccccc2
ACDLabs 12.01c2cc(S(=O)(=O)NCc1sccc1)ccc2
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)NCc2cccs2
Name:N-[(thiophen-2-yl)methyl]benzenesulfonamide
ZINC: ZINC000000126542
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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