BioLiP

PDB

BioLiP

PDB CCD ID:

4EX

Number of entries in BioLiP:

Chemical formula:

C5 H10 B O6

InChI:

InChI=1S/C5H10BO6/c1-5-4(3(7)2-10-5)11-6(8,9)12-5/h3-4,7-9H,2H2,1H3/t3-,4+,5+/m0/s1

InChIKey:

OWQXKULJXBGEGX-VPENINKCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@]12OC[C@H](O)[C@H]1O[B](O)(O)O2
CACTVS 3.385	C[C]12OC[CH](O)[CH]1O[B](O)(O)O2
OpenEye OEToolkits 1.7.6	B1(OC2C(COC2(O1)C)O)(O)O
OpenEye OEToolkits 1.7.6	B1(O[C@@H]2[C@H](CO[C@@]2(O1)C)O)(O)O

Name:

(3~{a}~{S},6~{S},6~{a}~{R})-3~{a}-methyl-2,2-bis(oxidanyl)-6,6~{a}-dihydro-5~{H}-furo[2,3-d][1,3,2]dioxaborol-6-ol

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).