BioLiP

PDB

BioLiP

PDB CCD ID:

M2S

Number of entries in BioLiP:

Chemical formula:

C7 H15 N O3 S

InChI:

InChI=1S/C7H15NO3S/c1-7(2,4-12(3)11)5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-,12-/m1/s1

InChIKey:

MOBZVMLNWJMVLB-DAZVOFDJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)(CS(=O)C)C(C(=O)O)N
CACTVS 3.341	C[S@@](=O)CC(C)(C)[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0	CC(C)(C[S@](=O)C)[C@@H](C(=O)O)N
CACTVS 3.341	C[S](=O)CC(C)(C)[CH](N)C(O)=O
ACDLabs 10.04	O=S(C)CC(C)(C)C(N)C(=O)O

Name:

3-{[(R)-methylsulfinyl]methyl}-L-valine;
3,3-dimethyl-methionine sulfoxide

ZINC:

ZINC000142824303

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).