BioLiP

PDB

BioLiP

PDB CCD ID:

XFG

Number of entries in BioLiP:

Chemical formula:

C8 H18 B N2 O5

InChI:

InChI=1S/C8H18BN2O5/c10-6-4-11-7(8(12)13)5(6)2-1-3-9(14,15)16/h5-7,11,14-16H,1-4,10H2,(H,12,13)/q-1/t5-,6+,7+/m1/s1

InChIKey:

LCXKCSYMGHLIAH-VQVTYTSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@H]1CN[C@@H]([C@@H]1CCC[B-](O)(O)O)C(O)=O
ACDLabs 12.01	N1CC(C(C1C(O)=O)CCC[B-](O)(O)O)N
OpenEye OEToolkits 2.0.7	[B-](CCCC1C(CNC1C(=O)O)N)(O)(O)O
CACTVS 3.385	N[CH]1CN[CH]([CH]1CCC[B-](O)(O)O)C(O)=O
OpenEye OEToolkits 2.0.7	[B-](CCC[C@@H]1[C@H](CN[C@@H]1C(=O)O)N)(O)(O)O

Name:

3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron

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).