BioLiP

PDB

BioLiP

PDB CCD ID:

BJI

Number of entries in BioLiP:

Chemical formula:

C11 H14 B N O5

InChI:

InChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

InChIKey:

OBZSRKUYUGJGIM-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=O)N[CH](Cc1cccc(c1)C(O)=O)B(O)O
OpenEye OEToolkits 1.5.0	B(C(Cc1cccc(c1)C(=O)O)NC(=O)C)(O)O
CACTVS 3.341	CC(=O)N[C@@H](Cc1cccc(c1)C(O)=O)B(O)O
OpenEye OEToolkits 1.5.0	B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)C)(O)O
ACDLabs 10.04	O=C(O)c1cc(ccc1)CC(NC(=O)C)B(O)O

Name:

1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID

ChEMBL:

CHEMBL1231367

DrugBank:

DB02614

ZINC:

ZINC000169748475

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).