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BioLiP

PDB CCD ID: 2AB
Number of entries in BioLiP: 0
Chemical formula: C8 H11 N O2 S
InChI: InChI=1S/C8H11NO2S/c9-6-5-7-1-3-8(4-2-7)12(10)11/h1-4H,5-6,9H2,(H,10,11)
InChIKey: XBZPCCHQDNKOEP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN)[S@@](=O)O
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN)S(=O)O
CACTVS 3.370NCCc1ccc(cc1)[S](O)=O
ACDLabs 12.01O=S(O)c1ccc(cc1)CCN
Name:4-(2-AMINOETHYL)BENZENESULFONIC ACID
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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