BioLiP

PDB

BioLiP

PDB CCD ID:

E06

Number of entries in BioLiP:

Chemical formula:

C9 H11 B F2 N O4

InChI:

InChI=1S/C9H11BF2NO4/c1-5(10(15,16)17)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-17H,1H3,(H,13,14)/q-1/t5-/m0/s1

InChIKey:

QINJDAAOPMYOAS-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.352	C[CH](NC(=O)c1c(F)cccc1F)[B-](O)(O)O
OpenEye OEToolkits 1.6.1	[B-](C(C)NC(=O)c1c(cccc1F)F)(O)(O)O
OpenEye OEToolkits 1.6.1	[B-]([C@H](C)NC(=O)c1c(cccc1F)F)(O)(O)O
CACTVS 3.352	C[C@H](NC(=O)c1c(F)cccc1F)[B-](O)(O)O

Name:

[(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron

ZINC:

ZINC000199226796

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).