BioLiP

PDB

BioLiP

PDB CCD ID:

A1LXH

Number of entries in BioLiP:

Chemical formula:

C18 H18 B O7

InChI:

InChI=1S/C18H18BO7/c1-11(18(20)21)9-17-15-10-14(7-8-16(15)19(22,23)26-17)25-13-5-3-12(24-2)4-6-13/h3-8,10,17,22-23H,1,9H2,2H3,(H,20,21)/q-1/t17-/m1/s1

InChIKey:

LKZWSGRMMVRPIY-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[B-]1(c2ccc(cc2[C@H](O1)CC(=C)C(=O)O)Oc3ccc(cc3)OC)(O)O
CACTVS 3.385	COc1ccc(Oc2ccc3c(c2)[CH](CC(=C)C(O)=O)O[B-]3(O)O)cc1
OpenEye OEToolkits 2.0.7	[B-]1(c2ccc(cc2C(O1)CC(=C)C(=O)O)Oc3ccc(cc3)OC)(O)O
CACTVS 3.385	COc1ccc(Oc2ccc3c(c2)[C@@H](CC(=C)C(O)=O)O[B-]3(O)O)cc1

Name:

2-[[(9~{R})-3-(4-methoxyphenoxy)-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-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).