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BioLiP Library

PDB CCD ID: 7HV
Number of entries in BioLiP: 1
Chemical formula: C9 H11 Cl2 N O3 S
InChI: InChI=1S/C9H11Cl2NO3S/c10-8-2-1-7(5-9(8)11)6-12-3-4-16(13,14)15/h1-2,5,12H,3-4,6H2,(H,13,14,15)
InChIKey: MICQJBUMTVEPRD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1CNCCS(=O)(=O)O)Cl)Cl
CACTVS 3.370O[S](=O)(=O)CCNCc1ccc(Cl)c(Cl)c1
ACDLabs 12.01Clc1ccc(cc1Cl)CNCCS(=O)(=O)O
Name:2-[(3,4-dichlorobenzyl)amino]ethanesulfonic acid
ZINC: ZINC000098208573
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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