BioLiP

PDB

BioLiP

PDB CCD ID:

U2Y

Number of entries in BioLiP:

Chemical formula:

C10 H14 B N O3

InChI:

InChI=1S/C10H14BNO3/c1-3-12(2)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,14-15H,3H2,1-2H3

InChIKey:

AWXVNEUNYSIXAD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(C)(CC)C(=O)c1ccc(B(O)O)cc1
CACTVS 3.385	CCN(C)C(=O)c1ccc(cc1)B(O)O
OpenEye OEToolkits 2.0.7	B(c1ccc(cc1)C(=O)N(C)CC)(O)O

Name:

{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid

ZINC:

ZINC000169745514

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).