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BioLiP

PDB CCD ID: 3O5
Number of entries in BioLiP: 2
Chemical formula: C10 H16 N2 O3 S
InChI: InChI=1S/C10H16N2O3S/c11-7-1-2-8-15-9-3-5-10(6-4-9)16(12,13)14/h3-6H,1-2,7-8,11H2,(H2,12,13,14)
InChIKey: FRXJBOBSXLTMJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCCCOc1ccc(cc1)[S](N)(=O)=O
ACDLabs 12.01O=S(=O)(N)c1ccc(OCCCCN)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1OCCCCN)S(=O)(=O)N
Name:4-(4-sulfamoyl-phenoxy)-butylammonium;
4-(4-aminobutoxy)benzenesulfonamide
ChEMBL: CHEMBL3558697
ZINC: ZINC000145009167
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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