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BioLiP

PDB CCD ID: A1ABC
Number of entries in BioLiP: 1
Chemical formula: C10 H13 N O2 S
InChI: InChI=1S/C10H13NO2S/c1-14(12,13)11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3
InChIKey: ZOPZYWPRKRGGTC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CS(=O)(=O)N1CCCc2ccccc21
CACTVS 3.385C[S](=O)(=O)N1CCCc2ccccc12
OpenEye OEToolkits 2.0.7CS(=O)(=O)N1CCCc2c1cccc2
Name:1-(methanesulfonyl)-1,2,3,4-tetrahydroquinoline
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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