BioLiP

PDB

BioLiP

PDB CCD ID:

SD0

Number of entries in BioLiP:

Chemical formula:

C13 H20 B N2 O6

InChI:

InChI=1S/C13H20BN2O6/c15-11(12(18)19)5-9-1-3-10(4-2-9)14(20)21-7-13(16,6-17)8-22-14/h1-4,11,17,20H,5-8,15-16H2,(H,18,19)/q-1/t11-,13-,14+/m0/s1

InChIKey:

ODSWUTOGRMJOFF-FPMFFAJLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[B-]1(OCC(CO1)(CO)N)(c2ccc(cc2)C[C@@H](C(=O)O)N)O
OpenEye OEToolkits 2.0.7	[B-]1(OCC(CO1)(CO)N)(c2ccc(cc2)CC(C(=O)O)N)O
CACTVS 3.385	N[CH](Cc1ccc(cc1)[B-]2(O)OCC(N)(CO)CO2)C(O)=O
CACTVS 3.385	N[C@@H](Cc1ccc(cc1)[B-]2(O)OCC(N)(CO)CO2)C(O)=O

Name:

(S)-5-amino-2-(4-(2-amino-2-carboxyethyl)phenyl)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborinan-2-uide;
(2~{S})-2-azanyl-3-[4-[5-azanyl-5-(hydroxymethyl)-2-$l^{3}-oxidanyl-1,3,2$l^{4}-dioxaborinan-2-yl]phenyl]propanal

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).