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BioLiP

PDB CCD ID: IQ2
Number of entries in BioLiP: 4
Chemical formula: C11 H10 N2 O5 S2
InChI: InChI=1S/C11H10N2O5S2/c1-2-3-6-13-11(14)9-5-4-8(19(12,15)16)7-10(9)20(13,17)18/h4-5,7H,6H2,1H3,(H2,12,15,16)
InChIKey: USAULQUNAYKUMD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC#CCN1C(=O)c2ccc(cc2S1(=O)=O)S(=O)(=O)N
CACTVS 3.385CC#CCN1C(=O)c2ccc(cc2[S]1(=O)=O)[S](N)(=O)=O
Name:2-but-2-ynyl-1,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-sulfonamide
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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