SEQ2FUN

BioLiP

PDB CCD ID: IJ1
Number of entries in BioLiP: 1
Chemical formula: C10 H15 N O3 S
InChI: InChI=1S/C10H15NO3S/c1-9-3-2-4-10(7-9)8-11-5-6-15(12,13)14/h2-4,7,11H,5-6,8H2,1H3,(H,12,13,14)
InChIKey: KFWFDYYSPMOXBY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cccc(c1)CNCCS(=O)(=O)O
CACTVS 3.370Cc1cccc(CNCC[S](O)(=O)=O)c1
ACDLabs 12.01O=S(=O)(O)CCNCc1cccc(c1)C
Name:2-[(3-methylbenzyl)amino]ethanesulfonic acid
ChEMBL: CHEMBL5181961
ZINC: ZINC000083356884
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).