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BioLiP

PDB CCD ID: P5T
Number of entries in BioLiP: 1
Chemical formula: C5 H8 B9 N O2 S
InChI: InChI=1S/C5H8B9NO2S/c15-18(16,17)3-1-2-5-6-4-7-8(5)12(5)11(5,6)9(4,6)10(4,7)13(7,8,12)14(9,10,11)12/h1-3H2,(H2,15,16,17)
InChIKey: JYHLIKURGVWBQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)CCC[C+]123[B]45[B-]67[C]89[B]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)CCC[C+]123[B]45[B-]67[C@@]89[B]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
OpenEye OEToolkits 2.0.7B123B45B167B289B612B744B116B282[C@@]93B21C465CCCS(=O)(=O)N
OpenEye OEToolkits 2.0.7B123B45B167B289B612B744B116B282C93B21C465CCCS(=O)(=O)N
Name:Meta-Nidocarborane propyl-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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