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BioLiP Library

PDB CCD ID: MSL
Number of entries in BioLiP: 17
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:
SoftwareSMILES
CACTVS 3.341C[S](=N)(=O)CC[CH](N)C(O)=O
ACDLabs 10.04O=S(=N)(C)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0CS(=N)(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0C[S@](=N)(=O)CC[C@@H](C(=O)O)N
CACTVS 3.341C[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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