BioLiP

PDB

BioLiP

PDB CCD ID:

A1EJI

Number of entries in BioLiP:

Chemical formula:

C12 H14 B O5

InChI:

InChI=1S/C12H14BO5/c1-7(8(2)12(14)15)11-9-5-3-4-6-10(9)13(16,17)18-11/h3-7,11,16-17H,2H2,1H3,(H,14,15)/q-1/t7-,11-/m1/s1

InChIKey:

UMWWMWYMIMKAJG-RDDDGLTNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]([CH]1O[B-](O)(O)c2ccccc12)C(=C)C(O)=O
CACTVS 3.385	C[C@@H]([C@H]1O[B-](O)(O)c2ccccc12)C(=C)C(O)=O
OpenEye OEToolkits 2.0.7	[B-]1(c2ccccc2[C@H](O1)[C@H](C)C(=C)C(=O)O)(O)O
OpenEye OEToolkits 2.0.7	[B-]1(c2ccccc2C(O1)C(C)C(=C)C(=O)O)(O)O

Name:

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