BioLiP

PDB

BioLiP

PDB CCD ID:

9TJ

Number of entries in BioLiP:

Chemical formula:

C17 H17 B N4 O5 S

InChI:

InChI=1S/C17H17BN4O5S/c23-16(8-13-5-2-6-28-13)19-15(18(26)27)10-22-9-14(20-21-22)11-3-1-4-12(7-11)17(24)25/h1-7,9,15,26-27H,8,10H2,(H,19,23)(H,24,25)/t15-/m0/s1

InChIKey:

WHXOLIBPKXZPTN-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	B(C(Cn1cc(nn1)c2cccc(c2)C(=O)O)NC(=O)Cc3cccs3)(O)O
ACDLabs 12.01	C(B(O)O)(Cn2cc(c1cccc(c1)C(O)=O)nn2)NC(=O)Cc3sccc3
CACTVS 3.385	OB(O)[CH](Cn1cc(nn1)c2cccc(c2)C(O)=O)NC(=O)Cc3sccc3
CACTVS 3.385	OB(O)[C@H](Cn1cc(nn1)c2cccc(c2)C(O)=O)NC(=O)Cc3sccc3
OpenEye OEToolkits 2.0.6	B([C@H](Cn1cc(nn1)c2cccc(c2)C(=O)O)NC(=O)Cc3cccs3)(O)O

Name:

3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid;
boronic acid transition state inhibitor S03043

ChEMBL:

CHEMBL3586556

ZINC:

ZINC000205341683

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).