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BioLiP

PDB CCD ID: 487
Number of entries in BioLiP: 1
Chemical formula: C13 H24 N6
InChI: InChI=1S/C13H24N6/c1-10(19-8-6-4-5-7-9-19)11-15-12(14)17-13(16-11)18(2)3/h10H,4-9H2,1-3H3,(H2,14,15,16,17)/t10-/m0/s1
InChIKey: VXAHGJQOHMSESG-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(c1nc(nc(n1)N(C)C)N)N2CCCCCC2
OpenEye OEToolkits 1.9.2C[C@@H](c1nc(nc(n1)N(C)C)N)N2CCCCCC2
CACTVS 3.385C[CH](N1CCCCCC1)c2nc(N)nc(n2)N(C)C
CACTVS 3.385C[C@H](N1CCCCCC1)c2nc(N)nc(n2)N(C)C
ACDLabs 12.01n1c(nc(nc1C(N2CCCCCC2)C)N(C)C)N
Name:6-[(1S)-1-(azepan-1-yl)ethyl]-N,N-dimethyl-1,3,5-triazine-2,4-diamine
ZINC: ZINC000009722332
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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