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BioLiP

PDB CCD ID: BON
Number of entries in BioLiP: 1
Chemical formula: C12 H19 B N2 O4 S
InChI: InChI=1S/C12H19BN2O4S/c1-11(2)12(3,4)19-13(18-11)9-5-7-10(8-6-9)15-20(14,16)17/h5-8,15H,1-4H3,(H2,14,16,17)
InChIKey: YQWUJQMJCQBCRA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0B1(OC(C(O1)(C)C)(C)C)c2ccc(cc2)NS(=O)(=O)N
CACTVS 3.370CC1(C)OB(OC1(C)C)c2ccc(N[S](N)(=O)=O)cc2
ACDLabs 12.01O=S(=O)(N)Nc2ccc(B1OC(C)(C)C(O1)(C)C)cc2
Name:N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamide
ChEMBL: CHEMBL190447
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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