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BioLiP

PDB CCD ID: X7K
Number of entries in BioLiP: 2
Chemical formula: C4 H5 N O2 S
InChI: InChI=1S/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7)
InChIKey: JRRFRAHROZUYJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CSCC#N
CACTVS 3.385OC(=O)CSCC#N
OpenEye OEToolkits 2.0.7C(C#N)SCC(=O)O
Name:2-(Cyanomethylthio)acetic 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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