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BioLiP

PDB CCD ID: 51J
Number of entries in BioLiP: 1
Chemical formula: C11 H12 N2 O6 S2
InChI: InChI=1S/C11H12N2O6S2/c1-2-3-6-13-21(18,19)10-7-8(20(12,16)17)4-5-9(10)11(14)15/h4-5,7,13H,6H2,1H3,(H,14,15)(H2,12,16,17)
InChIKey: GHPHHBCAYUNOIJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC#CCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6CC#CCNS(=O)(=O)c1cc(ccc1C(=O)O)S(=O)(=O)N
Name:2-(BUT-2-YN-1-YLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID
ZINC: ZINC000230839291
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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