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BioLiP

PDB CCD ID: IKO
Number of entries in BioLiP: 4
Chemical formula: C16 H22 N8
InChI: InChI=1S/C16H22N8/c1-10-9-17-11(2)15-18-13(20-24(10)15)7-8-14-19-16(21-23(14)4)22(3)12-5-6-12/h9,12H,5-8H2,1-4H3
InChIKey: HJUCVPLGWMJKKL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CN(c1nc(CCc2nc3c(C)ncc(C)n3n2)n(C)n1)C1CC1
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N(C)C4CC4)C
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N(C)C4CC4
Name:N-cyclopropyl-5-{2-[(4S)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl}-N,1-dimethyl-1H-1,2,4-triazol-3-amine
ChEMBL: CHEMBL3891571
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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