SEQ2FUN

BioLiP

PDB CCD ID: 881
Number of entries in BioLiP: 0
Chemical formula: C38 H40 N8 O3
InChI: InChI=1S/C38H40N8O3/c39-37(31-5-1-3-17-43-31)45-25-7-9-29(35(23-25)47-27-13-19-41-20-14-27)33-11-12-34(49-33)30-10-8-26(46-38(40)32-6-2-4-18-44-32)24-36(30)48-28-15-21-42-22-16-28/h1-12,17-18,23-24,27-28,41-42H,13-16,19-22H2,(H2,39,45)(H2,40,46)
InChIKey: ZOPMAKJQIUYLIW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccnc(c1)C(=Nc2ccc(c(c2)OC3CCNCC3)c4ccc(o4)c5ccc(cc5OC6CCNCC6)N=C(c7ccccn7)N)N
OpenEye OEToolkits 1.7.0c1cc(ncc1)/C(=N/c2cc(c(cc2)c3oc(cc3)c4c(cc(cc4)/N=C(\N)/c5ncccc5)OC6CCNCC6)OC7CCNCC7)/N
CACTVS 3.370NC(=Nc1ccc(c2oc(cc2)c3ccc(cc3OC4CCNCC4)N=C(N)c5ccccn5)c(OC6CCNCC6)c1)c7ccccn7
ACDLabs 12.01n1ccccc1/C(=N/c7ccc(c5oc(c4c(OC2CCNCC2)cc(\N=C(\c3ncccc3)N)cc4)cc5)c(OC6CCNCC6)c7)N
Name:N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide;
DB1880
ChEMBL: CHEMBL1614813
ZINC: ZINC000072113949
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).