SEQ2FUN

BioLiP

PDB CCD ID: A1BT0
Number of entries in BioLiP: 5
Chemical formula: C23 H23 N7 O2
InChI: InChI=1S/C23H23N7O2/c24-22(20-9-12-31-29-20)27-18-6-4-16(5-7-18)8-11-26-15-17-2-1-3-19(14-17)28-23(25)21-10-13-32-30-21/h1-7,9-10,12-14,26H,8,11,15H2,(H2,24,27)(H2,25,28)
InChIKey: MPOMAHQBFHGXEU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1ccon1)c1ccon1
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)NC(=N)c2ccon2)CNCCc3ccc(cc3)NC(=N)c4ccon4
CACTVS 3.385N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3ccon3)c2)cc1)c4ccon4
OpenEye OEToolkits 3.1.0.0[H]/N=C(\c1ccon1)/Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N/[H])/c4ccon4
Name:N-[3-({[2-(4-{[(E)-imino(1,2-oxazol-3-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,2-oxazole-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).