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BioLiP

PDB CCD ID: 0CS
Number of entries in BioLiP: 0
Chemical formula: C3 H7 N O5 S
InChI: InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(8)9-7/h2,7H,1,4H2,(H,5,6)/t2-,10-/m0/s1
InChIKey: XWVCSZNIYHRFRC-HWEYBBGXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(C(=O)O)N)S(=O)OO
CACTVS 3.341N[CH](C[S](=O)OO)C(O)=O
CACTVS 3.341N[C@@H](C[S@@](=O)OO)C(O)=O
ACDLabs 10.04O=C(O)C(N)CS(=O)OO
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)N)[S@@](=O)OO
Name:3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE
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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