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BioLiP

PDB CCD ID: TN8
Number of entries in BioLiP: 3
Chemical formula: C15 H16 I N3 O2 S Se
InChI: InChI=1S/C15H16IN3O2SSe/c16-12-3-5-13(6-4-12)19-15(23)18-10-9-11-1-7-14(8-2-11)22(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,23)
InChIKey: FXNHQTUZYHDCOC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNC(=Nc2ccc(cc2)I)[SeH])S(=O)(=O)N
OpenEye OEToolkits 2.0.7c1cc(ccc1CCN/C(=N/c2ccc(cc2)I)/[SeH])S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(CCNC([SeH])=Nc2ccc(I)cc2)cc1
Name:~{N}'-(4-iodophenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]carbamimidoselenoic acid
ChEMBL: CHEMBL4214017
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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