SEQ2FUN

BioLiP

PDB CCD ID: A1BZS
Number of entries in BioLiP: 1
Chemical formula: C32 H33 Cl N6 O
InChI: InChI=1S/C32H33ClN6O/c33-29-18-22(8-10-25(29)23-6-2-1-3-7-23)20-36-14-5-4-13-35-16-17-38-32-27-12-15-37-21-28(27)26-11-9-24(31(34)40)19-30(26)39-32/h1-3,6-12,15,18-19,21,35-36H,4-5,13-14,16-17,20H2,(H2,34,40)(H,38,39)
InChIKey: UDMMSRACJKZLOJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNCCNc3c4ccncc4c5ccc(cc5n3)C(=O)N
ACDLabs 14.52NC(=O)c1cc2nc(NCCNCCCCNCc3ccc(c4ccccc4)c(Cl)c3)c3ccncc3c2cc1
Name:5-({2-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]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).