SEQ2FUN

BioLiP

PDB CCD ID: U1W
Number of entries in BioLiP: 4
Chemical formula: C12 H15 N3
InChI: InChI=1S/C12H15N3/c1-2-14-10-7-3-5-9-6-4-8-15(11(9)10)12(14)13/h3,5,7,13H,2,4,6,8H2,1H3/b13-12+
InChIKey: PBCCOMRKDASFBZ-OUKQBFOZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C\1/N2CCCc3c2c(ccc3)N1CC
CACTVS 3.385CCN1C(=N)N2CCCc3cccc1c23
OpenEye OEToolkits 2.0.7CCN1c2cccc3c2N(C1=N)CCC3
Name:3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).