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BioLiP

PDB CCD ID: JKK
Number of entries in BioLiP: 2
Chemical formula: C9 H12 Cl N O3 S
InChI: InChI=1S/C9H12ClNO3S/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: YIFAENIIGITJQU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)CNCCS(=O)(=O)O
CACTVS 3.370O[S](=O)(=O)CCNCc1cccc(Cl)c1
ACDLabs 12.01Clc1cc(ccc1)CNCCS(=O)(=O)O
Name:2-[(3-chlorobenzyl)amino]ethanesulfonic acid
ChEMBL: CHEMBL5173169
ZINC: ZINC000083381964
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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