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BioLiP

PDB CCD ID: 2BQ
Number of entries in BioLiP: 1
Chemical formula: C9 H12 Cl N O4 S
InChI: InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)/t9-/m0/s1
InChIKey: WBSMZVIMANOCNX-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[C](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1
CACTVS 3.385NC[C@](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(CN)(CS(=O)(=O)O)O)Cl
OpenEye OEToolkits 1.7.6c1cc(ccc1[C@](CN)(CS(=O)(=O)O)O)Cl
ACDLabs 12.01Clc1ccc(cc1)C(O)(CN)CS(=O)(=O)O
Name:2-hydroxysaclofen;
(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
ChEMBL: CHEMBL1556176
ZINC: ZINC000002170222
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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