BioLiP

PDB

BioLiP

PDB CCD ID:

X8A

Number of entries in BioLiP:

Chemical formula:

C14 H30 B N2 O5

InChI:

InChI=1S/C14H30BN2O5/c1-16-14(13(18)19,7-3-4-9-15(20,21)22)8-12-17-10-5-2-6-11-17/h16,20-22H,2-12H2,1H3,(H,18,19)/q-1/t14-/m1/s1

InChIKey:

XUSDRKPOXSYXRQ-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
ACDLabs 12.01	O=C(O)C(NC)(CCN1CCCCC1)CCCC[B-](O)(O)O
CACTVS 3.370	CN[C](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
OpenEye OEToolkits 1.7.6	[B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)NC)(O)(O)O
OpenEye OEToolkits 1.7.6	[B-](CCCCC(CCN1CCCCC1)(C(=O)O)NC)(O)(O)O

Name:

[(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)

ZINC:

ZINC000206367263

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).