BioLiP

PDB

BioLiP

PDB CCD ID:

A1IB7

Number of entries in BioLiP:

Chemical formula:

C9 H12 B O5

InChI:

InChI=1S/C9H12BO5/c11-8(5-9(12)13)6-3-1-2-4-7(6)10(14)15/h1-4,8,10-11,14-15H,5H2,(H,12,13)/t8-/m0/s1

InChIKey:

SFCLHBAJFJGXHL-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[BH](c1ccccc1C(CC(=O)O)O)(O)O
CACTVS 3.385	O[BH](O)c1ccccc1[C@@H](O)CC(O)=O
OpenEye OEToolkits 2.0.7	[BH](c1ccccc1[C@H](CC(=O)O)O)(O)O
CACTVS 3.385	O[BH](O)c1ccccc1[CH](O)CC(O)=O

Name:

[2-[(1~{S})-1,3-bis(oxidanyl)-3-oxidanylidene-propyl]phenyl]-bis(oxidanyl)-$l^{4}-borane

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).