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BioLiP Library

PDB CCD ID: A1AQT
Number of entries in BioLiP: 3
Chemical formula: C9 H12 N2 O2 S2
InChI: InChI=1S/C9H12N2O2S2/c10-15(12,13)9-3-1-8(2-4-9)5-6-11-7-14/h1-4,7H,5-6H2,(H,11,14)(H2,10,12,13)
InChIKey: PXYIEGXZIBMDCF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(N)(=O)c1ccc(CCNC=S)cc1
CACTVS 3.385N[S](=O)(=O)c1ccc(CCNC=S)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNC=S)S(=O)(=O)N
Name:N-[2-(4-sulfamoylphenyl)ethyl]methanethioamide;
4-(2-isothiocyanatoethyl)benzenesulfonamide 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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