SEQ2FUN

BioLiP

PDB CCD ID: ZYX
Number of entries in BioLiP: 1
Chemical formula: C8 H12 N2 O2 S
InChI: InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)
InChIKey: FXNSVEQMUYPYJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CCN)S(=O)(=O)N
CACTVS 3.341NCCc1ccc(cc1)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(c1ccc(cc1)CCN)N
Name:4-(2-AMINOETHYL)BENZENESULFONAMIDE;
P-AMINOETHYL BENZENESULFONAMIDE
ChEMBL: CHEMBL7087
DrugBank: DB08782
ZINC: ZINC000000056629
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).