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BioLiP

PDB CCD ID: IV8
Number of entries in BioLiP: 4
Chemical formula: C19 H21 N7
InChI: InChI=1S/C19H21N7/c1-24-17(21-19(23-24)25-12-4-5-13-25)11-9-16-20-18-10-8-14-6-2-3-7-15(14)26(18)22-16/h2-3,6-8,10H,4-5,9,11-13H2,1H3
InChIKey: LFJNLJMXVAODRF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cn1nc(nc1CCc1nc2ccc3ccccc3n2n1)N1CCCC1
OpenEye OEToolkits 2.0.7Cn1c(nc(n1)N2CCCC2)CCc3nc4ccc5ccccc5n4n3
CACTVS 3.385Cn1nc(nc1CCc2nn3c(ccc4ccccc34)n2)N5CCCC5
Name:(10R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]quinoline
ChEMBL: CHEMBL3955474
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)(download the PDF file).
  • 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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