SEQ2FUN

BioLiP

PDB CCD ID: 0V8
Number of entries in BioLiP: 1
Chemical formula: C9 H12 Br N O3 S
InChI: InChI=1S/C9H12BrNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14)
InChIKey: ZPPIYSKMLNAVOI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O[S](=O)(=O)CCNCc1cccc(Br)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Br)CNCCS(=O)(=O)O
ACDLabs 12.01Brc1cc(ccc1)CNCCS(=O)(=O)O
Name:2-[(3-bromobenzyl)amino]ethanesulfonic acid
ZINC: ZINC000098207878

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).