BioLiP

PDB

BioLiP

PDB CCD ID:

KL5

Number of entries in BioLiP:

Chemical formula:

C15 H16 B N2 O3 S

InChI:

InChI=1S/C15H16BN2O3S/c19-16(20)14-8-13(7-6-12(14)10-21-16)18-15(22)17-9-11-4-2-1-3-5-11/h1-8,19-20H,9-10H2,(H2,17,18,22)/q-1

InChIKey:

PURMMQOEOOZDEQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[B-]1(c2cc(ccc2CO1)NC(=S)NCc3ccccc3)(O)O
CACTVS 3.385	O[B-]1(O)OCc2ccc(NC(=S)NCc3ccccc3)cc12

Name:

1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-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).