BioLiP

PDB

BioLiP

PDB CCD ID:

A1LZ4

Number of entries in BioLiP:

Chemical formula:

C11 H11 B Cl O5

InChI:

InChI=1S/C11H11BClO5/c1-6(11(14)15)4-10-8-3-2-7(13)5-9(8)12(16,17)18-10/h2-3,5,10,16-17H,1,4H2,(H,14,15)/q+1/t10-/m1/s1

InChIKey:

SGRBFLNXBYZQFQ-SNVBAGLBSA-N

SMILES:

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

Name:

2-[[(3~{R})-6-chloranyl-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-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).