BioLiP

PDB

BioLiP

PDB CCD ID:

A1LXG

Number of entries in BioLiP:

Chemical formula:

C14 H17 B N O6

InChI:

InChI=1S/C14H17BNO6/c1-8(14(17)18)4-13-11-3-2-9(21-10-6-16-7-10)5-12(11)15(19,20)22-13/h2-3,5,10,13,16,19-20H,1,4,6-7H2,(H,17,18)/q-1/t13-/m1/s1

InChIKey:

JUFYVFSDLSYUPR-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[B-]1(c2cc(ccc2[C@H](O1)CC(=C)C(=O)O)OC3CNC3)(O)O
CACTVS 3.385	OC(=O)C(=C)C[CH]1O[B-](O)(O)c2cc(OC3CNC3)ccc12
CACTVS 3.385	OC(=O)C(=C)C[C@H]1O[B-](O)(O)c2cc(OC3CNC3)ccc12
OpenEye OEToolkits 2.0.7	[B-]1(c2cc(ccc2C(O1)CC(=C)C(=O)O)OC3CNC3)(O)O

Name:

2-[[(3~{R})-6-(azetidin-3-yloxy)-1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-3-yl]methyl]prop-2-enoic acid

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).