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BioLiP

PDB CCD ID: IGI
Number of entries in BioLiP: 4
Chemical formula: C18 H24 N6
InChI: InChI=1S/C18H24N6/c1-12-10-19-13(2)18-21-16(22-24(12)18)8-9-17-20-15(11-23(17)3)14-6-4-5-7-14/h10-11,14H,4-9H2,1-3H3
InChIKey: IHMORQYQBFBCKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cn1cc(nc1CCc1nc2c(C)ncc(C)n2n1)C1CCCC1
CACTVS 3.385Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)C4CCCC4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)C4CCCC4)C
Name:(4S)-2-[2-(4-cyclopentyl-1-methyl-1H-imidazol-2-yl)ethyl]-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
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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