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BioLiP

PDB CCD ID: KMG
Number of entries in BioLiP: 1
Chemical formula: C12 H17 N3 O2 S
InChI: InChI=1S/C12H17N3O2S/c1-3-4-7-18(16,17)15-10-5-6-12-11(8-10)9(2)13-14-12/h5-6,8,15H,3-4,7H2,1-2H3,(H,13,14)
InChIKey: KOCNIUOZWPMKDF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCS(=O)(=O)Nc1ccc2c(c1)c([nH]n2)C
CACTVS 3.385CCCC[S](=O)(=O)Nc1ccc2n[nH]c(C)c2c1
ACDLabs 12.01Cc2c1c(ccc(c1)NS(CCCC)(=O)=O)nn2
Name:N-(3-methyl-2H-indazol-5-yl)butane-1-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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