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BioLiP

PDB CCD ID: TKR
Number of entries in BioLiP: 1
Chemical formula: C14 H21 N5 O6 S
InChI: InChI=1S/C14H21N5O6S/c15-26(23,24)12-3-1-10(2-4-12)5-6-16-13(20)8-19-7-11(17-18-19)9-25-14(21)22/h1-4,11,17-18H,5-9H2,(H,16,20)(H,21,22)(H2,15,23,24)
InChIKey: UIIITLOQDCCDMB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNC(=O)CN2CC(NN2)COC(=O)O)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(CCNC(=O)CN2CC(COC(O)=O)NN2)cc1
Name:[1-[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-1,2,3-triazolidin-4-yl]methyl hydrogen carbonate
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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