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BioLiP

PDB CCD ID: 0XD
Number of entries in BioLiP: 0
Chemical formula: C5 H9 N O2 S
InChI: InChI=1S/C5H9NO2S/c1-9-3-2-4(6)5(7)8/h6H,2-3H2,1H3,(H,7,8)/b6-4+
InChIKey: WEFMCFQVJIUASW-GQCTYLIASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(\CCSC)/C(=O)O
CACTVS 3.370CSCCC(=N)C(O)=O
ACDLabs 12.01O=C(O)C(=[N@H])CCSC
OpenEye OEToolkits 1.7.6CSCCC(=N)C(=O)O
Name:(2E)-2-imino-4-(methylsulfanyl)butanoic acid

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).
  • 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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