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BioLiP

PDB CCD ID: J95
Number of entries in BioLiP: 4
Chemical formula: C17 H26 Cl N3 O3 S
InChI: InChI=1S/C17H26ClN3O3S/c1-2-3-9-20-17(22)13-10-16(25(19,23)24)14(18)11-15(13)21-12-7-5-4-6-8-12/h10-12,21H,2-9H2,1H3,(H,20,22)(H2,19,23,24)
InChIKey: WVNMCWQJUJCKNS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCNC(=O)c1cc(c(cc1NC2CCCCC2)Cl)S(=O)(=O)N
CACTVS 3.385CCCCNC(=O)c1cc(c(Cl)cc1NC2CCCCC2)[S](N)(=O)=O
Name:~{N}-butyl-4-chloranyl-2-(cyclohexylamino)-5-sulfamoyl-benzamide
ChEMBL: CHEMBL4174214
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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