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BioLiP Library

PDB CCD ID: A1AQU
Number of entries in BioLiP: 3
Chemical formula: C9 H12 N2 O2 S2
InChI: InChI=1S/C9H12N2O2S2/c1-15(12,13)11-9-4-2-8(3-5-9)6-10-7-14/h2-5,7,11H,6H2,1H3,(H,10,14)
InChIKey: UYZBHSQAOCSARR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)Nc1ccc(CNC=S)cc1
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1ccc(cc1)CNC=S
ACDLabs 12.01O=S(C)(=O)Nc1ccc(cc1)CNC=S
Name:N-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide;
N-(4-(isothiocyanatomethyl)phenyl)methanesulfonamide bound form
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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