BioLiP

PDB

BioLiP

PDB CCD ID:

XPU

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	B1(OC(C(O1)(C)C)(C)C)c2ccc(c(c2)C)S(=O)(=O)N
CACTVS 3.385	Cc1cc(ccc1[S](N)(=O)=O)B2OC(C)(C)C(C)(C)O2
ACDLabs 12.01	CC1(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, 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).