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BioLiP

PDB CCD ID: 2D1
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N2 O2 S2
InChI: InChI=1S/C15H20N2O2S2/c1-11(2)8-9-16-21(18,19)14-6-4-13(5-7-14)15-10-20-12(3)17-15/h4-7,10-11,16H,8-9H2,1-3H3
InChIKey: SJDLWXZLGFYUCC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CCN[S](=O)(=O)c1ccc(cc1)c2csc(C)n2
ACDLabs 12.01O=S(=O)(NCCC(C)C)c2ccc(c1nc(sc1)C)cc2
OpenEye OEToolkits 1.7.6Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(C)C
Name:N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
ChEMBL: CHEMBL3286496
ZINC: ZINC000098208129
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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