SEQ2FUN

BioLiP

PDB CCD ID: A1BT6
Number of entries in BioLiP: 5
Chemical formula: C25 H25 N5 O2
InChI: InChI=1S/C25H25N5O2/c26-24(22-9-3-13-31-22)29-20-7-1-5-18(15-20)11-12-28-17-19-6-2-8-21(16-19)30-25(27)23-10-4-14-32-23/h1-10,13-16,28H,11-12,17H2,(H2,26,29)(H2,27,30)
InChIKey: SNNHAIQQGAXYLV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)NC(=N)c2ccco2)CCNCc3cccc(c3)NC(=N)c4ccco4
CACTVS 3.385N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3occc3)c2)c1)c4occc4
ACDLabs 14.52N=C(Nc1cccc(c1)CCNCc1cc(ccc1)NC(=N)c1ccco1)c1ccco1
OpenEye OEToolkits 3.1.0.0[H]/N=C(/c1ccco1)\Nc2cccc(c2)CCNCc3cccc(c3)N/C(=N/[H])/c4ccco4
Name:N-[3-({[2-(3-{[(Z)-(furan-2-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-2-carboximidamide
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).