BioLiP

PDB

BioLiP

PDB CCD ID:

WHK

Number of entries in BioLiP:

Chemical formula:

C16 H18 B N2 O3 S

InChI:

InChI=1S/C16H18BN2O3S/c20-17(21)15-10-14(7-6-13(15)8-9-22-17)19-16(23)18-11-12-4-2-1-3-5-12/h1-7,10,20-21H,8-9,11H2,(H2,18,19,23)

InChIKey:

KMRYUJCFQYONOL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[B]1(O)OCCc2ccc(NC(=S)NCc3ccccc3)cc12
OpenEye OEToolkits 2.0.7	B1(c2cc(ccc2CCO1)NC(=S)NCc3ccccc3)(O)O

Name:

1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea

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).