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BioLiP

PDB CCD ID: JKD
Number of entries in BioLiP: 4
Chemical formula: C24 H34 N12
InChI: InChI=1S/C24H34N12/c1-17-16-22-26-18(8-9-19-27-23(32(2)29-19)34-12-4-5-13-34)31-36(22)21(25-17)11-10-20-28-24(33(3)30-20)35-14-6-7-15-35/h16H,4-15H2,1-3H3
InChIKey: FIEXXJRFFPIQCD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cn1nc(CCc2nc3cc(C)nc(CCc4nc(N5CCCC5)n(C)n4)n3n2)nc1N1CCCC1
CACTVS 3.385Cn1nc(CCc2nn3c(CCc4nn(C)c(n4)N5CCCC5)nc(C)cc3n2)nc1N6CCCC6
OpenEye OEToolkits 2.0.7Cc1cc2nc(nn2c(n1)CCc3nc(n(n3)C)N4CCCC4)CCc5nc(n(n5)C)N6CCCC6
Name:(4R)-7-methyl-2,5-bis{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
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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