BioLiP

PDB

BioLiP

PDB CCD ID:

H4D

Number of entries in BioLiP:

Chemical formula:

C13 H12 B N O5 S

InChI:

InChI=1S/C13H12BNO5S/c16-12(7-11-2-1-3-21-11)15-10-5-8(13(17)18)4-9(6-10)14(19)20/h1-6,19-20H,7H2,(H,15,16)(H,17,18)

InChIKey:

CFVZHOLBBPQSIQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OB(O)c1cc(NC(=O)Cc2sccc2)cc(c1)C(O)=O
OpenEye OEToolkits 2.0.6	B(c1cc(cc(c1)NC(=O)Cc2cccs2)C(=O)O)(O)O
ACDLabs 12.01	N(C(=O)Cc1cccs1)c2cc(cc(c2)C(=O)O)B(O)O

Name:

3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid

ChEMBL:

CHEMBL574401

ZINC:

ZINC000170121744

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).