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BioLiP

PDB CCD ID: JIS
Number of entries in BioLiP: 4
Chemical formula: C20 H20 N6
InChI: InChI=1S/C20H20N6/c1-4-11-25(12-5-1)19-18-20(22-14-21-19)26(24-23-18)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10,14H,1,4-5,11-13H2
InChIKey: VSBRXBZIBAPPKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C1CCN(CC1)c2ncnc3n(Cc4cccc5ccccc45)nnc23
ACDLabs 12.01n1cnc2c(nnn2Cc2cccc3ccccc32)c1N1CCCCC1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2Cn3c4c(c(ncn4)N5CCCCC5)nn3
Name:3-[(naphthalen-1-yl)methyl]-7-(piperidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
ZINC: ZINC000004745467
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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