SEQ2FUN

BioLiP

PDB CCD ID: M28
Number of entries in BioLiP: 4
Chemical formula: C9 H11 N O4 S
InChI: InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)
InChIKey: JUEONDBIBADVGD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[S](=O)(=O)c1ccc(CCC(O)=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCC(=O)O)S(=O)(=O)N
ACDLabs 10.04O=S(=O)(c1ccc(cc1)CCC(=O)O)N
Name:3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID;
P-CARBOXYETHYLBENZENESULFONAMIDE
ChEMBL: CHEMBL451332
DrugBank: DB08156
ZINC: ZINC000004362893
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).