BioLiP

PDB

BioLiP

PDB CCD ID:

9TG

Number of entries in BioLiP:

Chemical formula:

C15 H16 B N O5 S

InChI:

InChI=1S/C15H16BNO5S/c18-14(9-12-5-2-6-23-12)17-13(16(21)22)8-10-3-1-4-11(7-10)15(19)20/h1-7,13,21-22H,8-9H2,(H,17,18)(H,19,20)/t13-/m0/s1

InChIKey:

SHAOGLYXUUWVRD-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	B(C(Cc1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O
ACDLabs 12.01	c2c(C(=O)O)cc(CC(B(O)O)NC(=O)Cc1cccs1)cc2
CACTVS 3.385	OB(O)[CH](Cc1cccc(c1)C(O)=O)NC(=O)Cc2sccc2
OpenEye OEToolkits 2.0.6	B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.385	OB(O)[C@H](Cc1cccc(c1)C(O)=O)NC(=O)Cc2sccc2

Name:

3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid;
boronic acid transition state inhibitor EC04

ChEMBL:

CHEMBL1277225

ZINC:

ZINC000195383317

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).