BioLiP

PDB

BioLiP

PDB CCD ID:

KNB

Number of entries in BioLiP:

Chemical formula:

C4 H9 N O4 S

InChI:

InChI=1S/C4H9NO4S/c1-10(8,9)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

InChIKey:

AINYOQVNQVOYSR-VKHMYHEASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CS(=O)(=O)C[C@@H](C(=O)O)N
CACTVS 3.370	C[S](=O)(=O)C[CH](N)C(O)=O
ACDLabs 12.01	O=S(=O)(CC(C(=O)O)N)C
OpenEye OEToolkits 1.7.0	CS(=O)(=O)CC(C(=O)O)N
CACTVS 3.370	C[S](=O)(=O)C[C@H](N)C(O)=O

Name:

3-(methylsulfonyl)-L-alanine

ZINC:

ZINC000012153436

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).