BioLiP

PDB

BioLiP

PDB CCD ID:

VUV

Number of entries in BioLiP:

Chemical formula:

C8 H17 B N O5

InChI:

InChI=1S/C8H17BNO5/c11-8(12)7-6(3-5-10-7)2-1-4-9(13,14)15/h6-7,10,13-15H,1-5H2,(H,11,12)/q-1/t6-,7+/m1/s1

InChIKey:

SKGPQQUJOITTRF-RQJHMYQMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[B-](CCCC1CCNC1C(=O)O)(O)(O)O
CACTVS 3.385	OC(=O)[C@H]1NCC[C@H]1CCC[B-](O)(O)O
OpenEye OEToolkits 2.0.7	[B-](CCC[C@@H]1CCN[C@@H]1C(=O)O)(O)(O)O
ACDLabs 12.01	O=C(O)C1NCCC1CCC[B-](O)(O)O
CACTVS 3.385	OC(=O)[CH]1NCC[CH]1CCC[B-](O)(O)O

Name:

3-[(2~{S},3~{R})-2-carboxypyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide

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).