BioLiP

PDB

BioLiP

PDB CCD ID:

BY0

Number of entries in BioLiP:

Chemical formula:

C14 H18 B N O4 S

InChI:

InChI=1S/C14H18BNO4S/c1-9(8-21)14(17)16-13(15(18)19)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13,18-19,21H,6,8H2,1H3,(H,16,17)/t9-,13-/m1/s1

InChIKey:

RHFFZKGRUWBIGC-NOZJJQNGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O)O
OpenEye OEToolkits 2.0.6	B([C@@H](Cc1coc2c1cccc2)NC(=O)[C@H](C)CS)(O)O
OpenEye OEToolkits 2.0.6	B(C(Cc1coc2c1cccc2)NC(=O)C(C)CS)(O)O
CACTVS 3.385	C[CH](CS)C(=O)N[CH](Cc1coc2ccccc12)B(O)O

Name:

[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid

ChEMBL:

CHEMBL4460127

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).