BioLiP

PDB

BioLiP

PDB CCD ID:

AI2

Number of entries in BioLiP:

Chemical formula:

C5 H10 B O7

InChI:

InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1

InChIKey:

ACKRRKSNOOISSG-VPENINKCSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[C]12OC[CH](O)[C]1(O)O[B-](O)(O)O2
OpenEye OEToolkits 1.5.0	[B-]1(O[C@@]2([C@](O1)([C@H](CO2)O)O)C)(O)O
CACTVS 3.341	C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2
ACDLabs 10.04	OC1C2(O[B-](OC2(OC1)C)(O)O)O
OpenEye OEToolkits 1.5.0	[B-]1(OC2(C(O1)(C(CO2)O)O)C)(O)O

Name:

3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2,6,6A-TETRAOL;
(2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORATE

ChEMBL:

CHEMBL1230903

ZINC:

ZINC000195359531

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).