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BioLiP

PDB CCD ID: D8I
Number of entries in BioLiP: 1
Chemical formula: C10 H15 N O4 S
InChI: InChI=1S/C10H15NO4S/c1-15-10-4-2-3-9(7-10)8-11-5-6-16(12,13)14/h2-4,7,11H,5-6,8H2,1H3,(H,12,13,14)
InChIKey: VKBJFTQAAOJIEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cccc(c1)CNCCS(=O)(=O)O
CACTVS 3.370COc1cccc(CNCC[S](O)(=O)=O)c1
ACDLabs 12.01O=S(=O)(O)CCNCc1cc(OC)ccc1
Name:2-[(3-methoxybenzyl)amino]ethanesulfonic acid
ZINC: ZINC000083374113
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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