BioLiP

PDB

BioLiP

PDB CCD ID:

SM2

Number of entries in BioLiP:

Chemical formula:

C14 H14 B N O5 S

InChI:

InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1

InChIKey:

HQLQTGGLHBYZSA-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OB(O)[C@@H](NC(=O)Cc1sccc1)c2cccc(c2)C(O)=O
OpenEye OEToolkits 1.5.0	B([C@H](c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.341	OB(O)[CH](NC(=O)Cc1sccc1)c2cccc(c2)C(O)=O
ACDLabs 10.04	O=C(NC(B(O)O)c1cc(C(=O)O)ccc1)Cc2sccc2
OpenEye OEToolkits 1.5.0	B(C(c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O

Name:

(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID

ChEMBL:

CHEMBL257468

DrugBank:

DB08551

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).