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BioLiP

PDB CCD ID: 1ZW
Number of entries in BioLiP: 2
Chemical formula: C9 H8 N2 S
InChI: InChI=1S/C9H8N2S/c10-5-8-1-3-9(4-2-8)6-11-7-12/h1-4,7H,6H2,(H,11,12)
InChIKey: YVOLFTYAZWTPDD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1CNC=S)C#N
CACTVS 3.385S=CNCc1ccc(cc1)C#N
ACDLabs 12.01N#Cc1ccc(cc1)CNC=S
Name:N-[(4-cyanophenyl)methyl]methanethioamide
ZINC: ZINC000098208069
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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