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BioLiP

PDB CCD ID: Q3H
Number of entries in BioLiP: 2
Chemical formula: C8 H14 B9 N O2 S
InChI: InChI=1S/C8H14B9NO2S/c18-21(19,20)6-4-2-1-3-5-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h1-6H2,(H2,18,19,20)
InChIKey: ZJMKFWIYZXXSSP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7B123B45B167B289B31B823B966B744B622C45C321CCCCCCS(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)CCCCCC[C+]123[B-]45[B-]67[B+]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
CACTVS 3.385N[S](=O)(=O)CCCCCC[C+]123[B-]45[B-]67[B+]89[C@@]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
Name:Carborane nido-hexyl-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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