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BioLiP

PDB CCD ID: 45O
Number of entries in BioLiP: 1
Chemical formula: C13 H24 N6
InChI: InChI=1S/C13H24N6/c1-9-5-10(2)7-19(6-9)8-11-15-12(14)17-13(16-11)18(3)4/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17)/t9-,10+
InChIKey: XCUJQKCZUHQRMB-AOOOYVTPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@H]1C[C@@H](CN(C1)Cc2nc(nc(n2)N(C)C)N)C
CACTVS 3.385C[CH]1C[CH](C)CN(C1)Cc2nc(N)nc(n2)N(C)C
CACTVS 3.385C[C@H]1C[C@@H](C)CN(C1)Cc2nc(N)nc(n2)N(C)C
OpenEye OEToolkits 1.9.2CC1CC(CN(C1)Cc2nc(nc(n2)N(C)C)N)C
ACDLabs 12.01n1c(nc(nc1N(C)C)N)CN2CC(CC(C2)C)C
Name:6-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl}-N,N-dimethyl-1,3,5-triazine-2,4-diamine
ZINC: ZINC000014245112
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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