BioLiP

PDB

BioLiP

PDB CCD ID:

BJP

Number of entries in BioLiP:

Chemical formula:

C17 H18 B N O5

InChI:

InChI=1S/C17H18BNO5/c20-16(11-12-5-2-1-3-6-12)19-15(18(23)24)10-13-7-4-8-14(9-13)17(21)22/h1-9,15,23-24H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1

InChIKey:

ZAHVYMBTUDWUAX-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	B(C(Cc1cccc(c1)C(=O)O)NC(=O)Cc2ccccc2)(O)O
CACTVS 3.341	OB(O)[CH](Cc1cccc(c1)C(O)=O)NC(=O)Cc2ccccc2
ACDLabs 10.04	O=C(O)c1cc(ccc1)CC(NC(=O)Cc2ccccc2)B(O)O
CACTVS 3.341	OB(O)[C@H](Cc1cccc(c1)C(O)=O)NC(=O)Cc2ccccc2
OpenEye OEToolkits 1.5.0	B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)Cc2ccccc2)(O)O

Name:

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

DrugBank:

DB07466

ZINC:

ZINC000169748496

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).