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BioLiP

PDB CCD ID: J8Q
Number of entries in BioLiP: 8
Chemical formula: C19 H23 Cl N2 O3 S2
InChI: InChI=1S/C19H23ClN2O3S2/c1-2-3-10-22-19(23)15-12-18(27(21,24)25)16(20)13-17(15)26-11-9-14-7-5-4-6-8-14/h4-8,12-13H,2-3,9-11H2,1H3,(H,22,23)(H2,21,24,25)
InChIKey: GKEVLRUIWRFAPB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCNC(=O)c1cc(c(cc1SCCc2ccccc2)Cl)S(=O)(=O)N
CACTVS 3.385CCCCNC(=O)c1cc(c(Cl)cc1SCCc2ccccc2)[S](N)(=O)=O
Name:~{N}-butyl-4-chloranyl-2-(2-phenylethylsulfanyl)-5-sulfamoyl-benzamide
ChEMBL: CHEMBL4466140
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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