BioLiP

PDB

BioLiP

PDB CCD ID:

BON

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.7.0	B1(OC(C(O1)(C)C)(C)C)c2ccc(cc2)NS(=O)(=O)N
CACTVS 3.370	CC1(C)OB(OC1(C)C)c2ccc(N[S](N)(=O)=O)cc2
ACDLabs 12.01	O=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, Lydia 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).