BioLiP

PDB

BioLiP

PDB CCD ID:

S5K

Number of entries in BioLiP:

Chemical formula:

C17 H20 B N O5

InChI:

InChI=1S/C17H20BNO5/c20-17(13-8-11-5-6-15(13)24-11)19-16(18(21)22)7-10-9-23-14-4-2-1-3-12(10)14/h1-4,9,11,13,15-16,21-22H,5-8H2,(H,19,20)/t11-,13-,15+,16+/m1/s1

InChIKey:

RFQDLTYXNINJON-OYNZBZHQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B(C(Cc1coc2c1cccc2)NC(=O)C3CC4CCC3O4)(O)O
OpenEye OEToolkits 2.0.7	B([C@H](Cc1coc2c1cccc2)NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)(O)O
CACTVS 3.385	OB(O)[CH](Cc1coc2ccccc12)NC(=O)[CH]3C[CH]4CC[CH]3O4
CACTVS 3.385	OB(O)[C@H](Cc1coc2ccccc12)NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4

Name:

[(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid;
[(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid;
[(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid;
((R)-2-(benzofuran-3-yl)-1-((1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxamido)ethyl)boronic acid;
[(1R)-2-(1-benzofuran-3-yl)-1-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid

ChEMBL:

CHEMBL5184466

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).