SEQ2FUN

BioLiP

PDB CCD ID: M29
Number of entries in BioLiP: 4
Chemical formula: C11 H15 N O4 S
InChI: InChI=1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)
InChIKey: OJBJALUJMRMNIR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)CCc1ccc(cc1)S(=O)(=O)N
CACTVS 3.341CCOC(=O)CCc1ccc(cc1)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(c1ccc(cc1)CCC(=O)OCC)N
Name:ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE;
4-PROPYL BENZENESULFONAMIDE ETHYL ESTER
DrugBank: DB08157
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).