BioLiP

PDB

BioLiP

PDB CCD ID:

4U7

Number of entries in BioLiP:

Chemical formula:

C7 H15 B F2 N O5

InChI:

InChI=1S/C7H15BF2NO5/c9-5(10)7(11,6(12)13)3-1-2-4-8(14,15)16/h5,14-16H,1-4,11H2,(H,12,13)/q-1/t7-/m1/s1

InChIKey:

MBESMFYYLXWNTB-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	[B-](CCCCC(C(F)F)(C(=O)O)N)(O)(O)O
CACTVS 3.370	N[C@](CCCC[B-](O)(O)O)(C(F)F)C(O)=O
ACDLabs 12.01	FC(F)C(N)(C(=O)O)CCCC[B-](O)(O)O
OpenEye OEToolkits 1.7.2	[B-](CCCC[C@@](C(F)F)(C(=O)O)N)(O)(O)O
CACTVS 3.370	N[C](CCCC[B-](O)(O)O)(C(F)F)C(O)=O

Name:

[(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)

ZINC:

ZINC000198683884

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).