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BioLiP

PDB CCD ID: XPU
Number of entries in BioLiP: 4
Chemical formula: C13 H20 B N O4 S
InChI: InChI=1S/C13H20BNO4S/c1-9-8-10(6-7-11(9)20(15,16)17)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3,(H2,15,16,17)
InChIKey: YPRROIPUQWCHFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7B1(OC(C(O1)(C)C)(C)C)c2ccc(c(c2)C)S(=O)(=O)N
CACTVS 3.385Cc1cc(ccc1[S](N)(=O)=O)B2OC(C)(C)C(C)(C)O2
ACDLabs 12.01CC1(C)OB(OC1(C)C)c1ccc(c(C)c1)S(N)(=O)=O
Name:2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-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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