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BioLiP

PDB CCD ID: IO6
Number of entries in BioLiP: 4
Chemical formula: C12 H16 N2 O5 S2
InChI: InChI=1S/C12H16N2O5S2/c1-2-3-4-7-14-12(15)10-6-5-9(20(13,16)17)8-11(10)21(14,18)19/h5-6,8H,2-4,7H2,1H3,(H2,13,16,17)
InChIKey: QOTXJOQNXMTXOU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCN1C(=O)c2ccc(cc2S1(=O)=O)S(=O)(=O)N
CACTVS 3.385CCCCCN1C(=O)c2ccc(cc2[S]1(=O)=O)[S](N)(=O)=O
Name:1,1,3-tris(oxidanylidene)-2-pentyl-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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