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BioLiP

PDB CCD ID: IGO
Number of entries in BioLiP: 4
Chemical formula: C17 H24 N8
InChI: InChI=1S/C17H24N8/c1-11-13(3)25-16(12(2)18-11)19-14(21-25)7-8-15-20-17(22-23(15)4)24-9-5-6-10-24/h5-10H2,1-4H3
InChIKey: OLLMHJKEIBORDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cn1nc(nc1CCc1nc2c(C)nc(C)c(C)n2n1)N1CCCC1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)c(C)nc(C)c3n2)N4CCCC4
OpenEye OEToolkits 2.0.7Cc1c(n2c(c(n1)C)nc(n2)CCc3nc(nn3C)N4CCCC4)C
Name:(4S)-5,6,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
ChEMBL: CHEMBL3912952
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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