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BioLiP

PDB CCD ID: CKF
Number of entries in BioLiP: 2
Chemical formula: C19 H20 N2 O6 S2
InChI: InChI=1S/C19H20N2O6S2/c1-20-19(22)17-10-9-14(13-5-2-3-6-13)11-18(17)21-28(23,24)15-7-4-8-16(12-15)29(25,26)27/h4-5,7-12,21H,2-3,6H2,1H3,(H,20,22)(H,25,26,27)
InChIKey: SVYGDMRPUQQJMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1ccc(cc1NS(=O)(=O)c2cccc(c2)S(=O)(=O)O)C3=CCCC3
CACTVS 3.385CNC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3
Name:3-[[5-(cyclopenten-1-yl)-2-(methylcarbamoyl)phenyl]sulfamoyl]benzenesulfonic 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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