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BioLiP

PDB CCD ID: K3S
Number of entries in BioLiP: 2
Chemical formula: C6 H12 N4
InChI: InChI=1S/C6H12N4/c1-3-7-4-6-5-10(2)9-8-6/h5,7H,3-4H2,1-2H3
InChIKey: LOLVREZTZUWBEQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1(nnc(c1)CNCC)C
OpenEye OEToolkits 2.0.6CCNCc1cn(nn1)C
CACTVS 3.385CCNCc1cn(C)nn1
Name:N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine
ZINC: ZINC000054858339
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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