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BioLiP

PDB CCD ID: UII
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N3 O6 S2
InChI: InChI=1S/C17H21N3O6S2/c1-27(23,24)20(11-13-5-7-16(8-6-13)28(18,25)26)12-14-3-2-4-15(9-14)19-10-17(21)22/h2-9,19H,10-12H2,1H3,(H,21,22)(H2,18,25,26)
InChIKey: IWLMYDRUZFJVAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)N(Cc1ccc(cc1)S(=O)(=O)N)Cc2cccc(c2)NCC(=O)O
CACTVS 3.385C[S](=O)(=O)N(Cc1ccc(cc1)[S](N)(=O)=O)Cc2cccc(NCC(O)=O)c2
Name:2-[[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]amino]ethanoic acid
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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