SEQ2FUN

BioLiP

PDB CCD ID: A1BT3
Number of entries in BioLiP: 1
Chemical formula: C25 H25 N5 O2
InChI: InChI=1S/C25H25N5O2/c26-24(20-9-12-31-16-20)29-22-6-4-18(5-7-22)8-11-28-15-19-2-1-3-23(14-19)30-25(27)21-10-13-32-17-21/h1-7,9-10,12-14,16-17,28H,8,11,15H2,(H2,26,29)(H2,27,30)
InChIKey: CEQWSSYRTMNHBN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)NC(=N)c2ccoc2)CNCCc3ccc(cc3)NC(=N)c4ccoc4
OpenEye OEToolkits 3.1.0.0[H]/N=C(\c1ccoc1)/Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N/[H])/c4ccoc4
CACTVS 3.385N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3cocc3)c2)cc1)c4cocc4
ACDLabs 14.52N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1ccoc1)c1ccoc1
Name:N-[3-({[2-(4-{[(E)-(furan-3-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-3-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).