BioLiP

PDB

BioLiP

PDB CCD ID:

A1LXF

Number of entries in BioLiP:

Chemical formula:

C11 H11 B F O5

InChI:

InChI=1S/C11H11BFO5/c1-6(11(14)15)5-9-10-7(12(16,17)18-9)3-2-4-8(10)13/h2-4,9,16-17H,1,5H2,(H,14,15)/q-1/t9-/m1/s1

InChIKey:

CCVJYJDJQZZSRS-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C(=C)C[CH]1O[B-](O)(O)c2cccc(F)c12
OpenEye OEToolkits 2.0.7	[B-]1(c2cccc(c2C(O1)CC(=C)C(=O)O)F)(O)O
CACTVS 3.385	OC(=O)C(=C)C[C@H]1O[B-](O)(O)c2cccc(F)c12
OpenEye OEToolkits 2.0.7	[B-]1(c2cccc(c2[C@H](O1)CC(=C)C(=O)O)F)(O)O

Name:

2-[[(9R)-2-fluoranyl-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-9-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).