SEQ2FUN

BioLiP

PDB CCD ID: A1I90
Number of entries in BioLiP: 2
Chemical formula: C33 H33 Cl N4 O2
InChI: InChI=1S/C33H33ClN4O2/c34-30-19-23(11-13-26(30)24-9-5-4-6-10-24)21-35-16-7-2-1-3-8-17-37-32-28-15-18-36-22-29(28)27-14-12-25(33(39)40)20-31(27)38-32/h4-6,9-15,18-20,22,35H,1-3,7-8,16-17,21H2,(H,37,38)(H,39,40)
InChIKey: RWKALSQWOILJQR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc2c(c1)nc(NCCCCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2Cl)CNCCCCCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O
Name:5-[7-[(3-chloranyl-4-phenyl-phenyl)methylamino]heptylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
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).