BioLiP

PDB

BioLiP

PDB CCD ID:

SM3

Number of entries in BioLiP:

Chemical formula:

C13 H14 B N O3 S

InChI:

InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1

InChIKey:

LGJCDEZMANATFA-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	B(C(c1ccccc1)NC(=O)Cc2cccs2)(O)O
ACDLabs 10.04	O=C(NC(B(O)O)c1ccccc1)Cc2sccc2
CACTVS 3.341	OB(O)[C@@H](NC(=O)Cc1sccc1)c2ccccc2
OpenEye OEToolkits 1.5.0	B([C@H](c1ccccc1)NC(=O)Cc2cccs2)(O)O
CACTVS 3.341	OB(O)[CH](NC(=O)Cc1sccc1)c2ccccc2

Name:

(1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID

ChEMBL:

CHEMBL404155

DrugBank:

DB08552

ZINC:

ZINC000169748509

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).