BioLiP

PDB

BioLiP

PDB CCD ID:

X7A

Number of entries in BioLiP:

Chemical formula:

C13 H28 B N2 O5

InChI:

InChI=1S/C13H28BN2O5/c15-13(12(17)18,6-2-3-8-14(19,20)21)7-11-16-9-4-1-5-10-16/h19-21H,1-11,15H2,(H,17,18)/q-1/t13-/m1/s1

InChIKey:

SCRPJEVETAWLOZ-CYBMUJFWSA-N

SMILES:

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

Name:

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

ZINC:

ZINC000206367211

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).