BioLiP

PDB

BioLiP

PDB CCD ID:

BJH

Number of entries in BioLiP:

Chemical formula:

C11 H14 B N O6

InChI:

InChI=1S/C11H14BNO6/c1-6(14)13-9(12(18)19)5-7-3-2-4-8(10(7)15)11(16)17/h2-4,9,15,18-19H,5H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1

InChIKey:

MSRKDROGGGBNIX-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=O)N[CH](Cc1cccc(C(O)=O)c1O)B(O)O
OpenEye OEToolkits 1.5.0	B(C(Cc1cccc(c1O)C(=O)O)NC(=O)C)(O)O
ACDLabs 10.04	O=C(O)c1cccc(c1O)CC(B(O)O)NC(=O)C
OpenEye OEToolkits 1.5.0	B([C@H](Cc1cccc(c1O)C(=O)O)NC(=O)C)(O)O
CACTVS 3.341	CC(=O)N[C@@H](Cc1cccc(C(O)=O)c1O)B(O)O

Name:

1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID

DrugBank:

DB07464

ZINC:

ZINC000169748495

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).