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BioLiP

PDB CCD ID: 0H9
Number of entries in BioLiP: 1
Chemical formula: C10 H15 N O4 S
InChI: InChI=1S/C10H15NO4S/c1-15-10-4-2-9(3-5-10)8-11-6-7-16(12,13)14/h2-5,11H,6-8H2,1H3,(H,12,13,14)
InChIKey: AYTRHBSMOPVTHD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1)CNCCS(=O)(=O)O
CACTVS 3.370COc1ccc(CNCC[S](O)(=O)=O)cc1
ACDLabs 12.01O=S(=O)(O)CCNCc1ccc(OC)cc1
Name:2-[(4-methoxybenzyl)amino]ethanesulfonic acid
ZINC: ZINC000083374114
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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