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BioLiP

PDB CCD ID: A1A36
Number of entries in BioLiP: 2
Chemical formula: C7 H12 N2 S
InChI: InChI=1S/C7H12N2S/c1-3-7-9-5-6(10-7)4-8-2/h5,8H,3-4H2,1-2H3
InChIKey: CSZFIJNBBMUGDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1sc(CNC)cn1
ACDLabs 14.52CCc1ncc(CNC)s1
OpenEye OEToolkits 3.1.0.0CCc1ncc(s1)CNC
Name:1-(2-ethyl-1,3-thiazol-5-yl)-N-methylmethanamine
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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