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BioLiP

PDB CCD ID: T1B
Number of entries in BioLiP: 2
Chemical formula: C12 H13 N5
InChI: InChI=1S/C12H13N5/c1-3-8-4-5-9-10(6-8)15-12(14-9)11-7-13-16-17(11)2/h4-7H,3H2,1-2H3,(H,14,15)
InChIKey: ODOFHRIEFOAOCH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1ccc2[nH]c(nc2c1)c3cnnn3C
OpenEye OEToolkits 2.0.7CCc1ccc2c(c1)nc([nH]2)c3cnnn3C
Name:5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole
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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