SEQ2FUN

BioLiP

PDB CCD ID: RTO
Number of entries in BioLiP: 12
Chemical formula: C13 H19 N O4 S
InChI: InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O
OpenEye OEToolkits 3.1.0.0CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O
Name:4-(dipropylsulfamoyl)benzoic acid
ChEMBL: CHEMBL897
DrugBank: DB01032
ZINC: ZINC000000001982
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).