BioLiP

PDB

BioLiP

PDB CCD ID:

A1ECM

Number of entries in BioLiP:

Chemical formula:

C7 H15 N O4 S

InChI:

InChI=1S/C7H15NO4S/c1-7(2,3)5(6(9)10)8-13(4,11)12/h5,8H,1-4H3,(H,9,10)/t5-/m1/s1

InChIKey:

FDBMNHWDNXNFMF-RXMQYKEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)C(C(=O)O)NS(=O)(=O)C
CACTVS 3.385	CC(C)(C)[C@H](N[S](C)(=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)(C)[C@@H](C(=O)O)NS(=O)(=O)C
CACTVS 3.385	CC(C)(C)[CH](N[S](C)(=O)=O)C(O)=O

Name:

(2S)-3,3-dimethyl-2-(methylsulfonylamino)butanoic acid

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).