SEQ2FUN

BioLiP

PDB CCD ID: VD9
Number of entries in BioLiP: 6
Chemical formula: C9 H13 N O2 S2
InChI: InChI=1S/C9H13NO2S2/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h3-6H,2,7H2,1H3,(H2,10,11,12)
InChIKey: QFWWUTSCPNTDPO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccc(SCCC)cc1)N
OpenEye OEToolkits 1.9.2CCCSc1ccc(cc1)S(=O)(=O)N
CACTVS 3.385CCCSc1ccc(cc1)[S](N)(=O)=O
Name:4-(propylsulfanyl)benzenesulfonamide
ChEMBL: CHEMBL2333400
ZINC: ZINC000095590010
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).