BioLiP

PDB

BioLiP

PDB CCD ID:

BHU

Number of entries in BioLiP:

Chemical formula:

C5 H12 B N O3 S

InChI:

InChI=1S/C5H12BNO3S/c1-4(2-11)5(8)7-3-6(9)10/h4,9-11H,2-3H2,1H3,(H,7,8)/t4-/m1/s1

InChIKey:

HXSZVYICUWXMQS-SCSAIBSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	B(CNC(=O)C(C)CS)(O)O
CACTVS 3.385	C[C@H](CS)C(=O)NCB(O)O
OpenEye OEToolkits 2.0.6	B(CNC(=O)[C@H](C)CS)(O)O
CACTVS 3.385	C[CH](CS)C(=O)NCB(O)O

Name:

[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methylboronic acid;
(S)-((3-mercapto-2-methylpropanamido)methyl)boronic acid

ChEMBL:

CHEMBL4450628

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).