SEQ2FUN

BioLiP

PDB CCD ID: A1B0E
Number of entries in BioLiP: 1
Chemical formula: C26 H28 Cl N5 O2
InChI: InChI=1S/C26H28ClN5O2/c27-20-5-3-4-18(14-20)16-29-9-1-2-12-34-13-11-31-26-22-8-10-30-17-23(22)21-7-6-19(25(28)33)15-24(21)32-26/h3-8,10,14-15,17,29H,1-2,9,11-13,16H2,(H2,28,33)(H,31,32)
InChIKey: ZCLCMLMHEMDXAK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)Cl)CNCCCCOCCNc2c3ccncc3c4ccc(cc4n2)C(=O)N
ACDLabs 14.52NC(=O)c1cc2nc(NCCOCCCCNCc3cccc(Cl)c3)c3ccncc3c2cc1
CACTVS 3.385NC(=O)c1ccc2c(c1)nc(NCCOCCCCNCc3cccc(Cl)c3)c4ccncc24
Name:5-{[2-(4-{[(3-chlorophenyl)methyl]amino}butoxy)ethyl]amino}benzo[c][2,6]naphthyridine-8-carboxamide
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).