BioLiP

PDB

BioLiP

PDB CCD ID:

MSL

Number of entries in BioLiP:

Chemical formula:

C5 H12 N2 O3 S

InChI:

InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11-/m0/s1

InChIKey:

SXTAYKAGBXMACB-AUIPBDMJSA-N

SMILES:

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

Name:

(2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)BUTANOIC ACID;
METHIONINE SULFOXIMINE

ChEMBL:

CHEMBL3397516

ZINC:

ZINC000012366795

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).