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BioLiP

PDB CCD ID: IOZ
Number of entries in BioLiP: 4
Chemical formula: C16 H22 N8
InChI: InChI=1S/C16H22N8/c1-11-10-17-12(2)15-18-13(21-24(11)15)6-7-14-19-16(22(3)20-14)23-8-4-5-9-23/h10H,4-9H2,1-3H3
InChIKey: MFSAVONGMFLUNG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(n(n3)C)N4CCCC4)C
CACTVS 3.385Cn1nc(CCc2nn3c(C)cnc(C)c3n2)nc1N4CCCC4
ACDLabs 12.01Cn1nc(CCc2nc3c(C)ncc(C)n3n2)nc1N1CCCC1
Name:(4S)-5,8-dimethyl-2-{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
ChEMBL: CHEMBL3931252
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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