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BioLiP

PDB CCD ID: IF2
Number of entries in BioLiP: 4
Chemical formula: C18 H22 N6
InChI: InChI=1S/C18H22N6/c1-13-14(20-16-8-4-3-7-15(16)19-13)9-10-17-21-18(22-23(17)2)24-11-5-6-12-24/h3-4,7-8H,5-6,9-12H2,1-2H3
InChIKey: ZUAIWYADJGPJRY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(nc1CCc2nc3ccccc3nc2C)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(nc2ccccc2n1)CCc3nc(nn3C)N4CCCC4
ACDLabs 12.01Cn1nc(nc1CCc1nc2ccccc2nc1C)N1CCCC1
Name:2-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoxaline
ChEMBL: CHEMBL3940291
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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