BioLiP

PDB

BioLiP

PDB CCD ID:

A1EN7

Number of entries in BioLiP:

Chemical formula:

C13 H14 B F O5

InChI:

InChI=1S/C13H14BFO5/c1-8(13(16)17)6-12-10-3-2-9(19-5-4-15)7-11(10)14(18)20-12/h2-3,7,12,18H,1,4-6H2,(H,16,17)/t12-/m1/s1

InChIKey:

OJTNGWMSGVANIF-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OB1O[CH](CC(=C)C(O)=O)c2ccc(OCCF)cc12
CACTVS 3.385	OB1O[C@H](CC(=C)C(O)=O)c2ccc(OCCF)cc12
OpenEye OEToolkits 2.0.7	B1(c2cc(ccc2C(O1)CC(=C)C(=O)O)OCCF)O
OpenEye OEToolkits 2.0.7	B1(c2cc(ccc2[C@H](O1)CC(=C)C(=O)O)OCCF)O

Name:

2-[[(3~{R})-6-(2-fluoranylethoxy)-1-oxidanyl-3~{H}-2,1-benzoxaborol-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).