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BioLiP Library

PDB CCD ID: D53
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N O3 S
InChI: InChI=1S/C9H13NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,11,12,13)
InChIKey: DRWVGXPRVWLEPQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O[S](=O)(=O)CCNCc1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNCCS(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)CCNCc1ccccc1
Name:2-(benzylamino)ethanesulfonic acid
ZINC: ZINC000039382629
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)(download the PDF file).
  • 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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