SEQ2FUN

BioLiP

PDB CCD ID: A1BZY
Number of entries in BioLiP: 1
Chemical formula: C33 H35 Cl N6 O3 S
InChI: InChI=1S/C33H35ClN6O3S/c1-44(42,43)40-33(41)25-10-12-27-29-22-37-16-13-28(29)32(39-31(27)20-25)38-18-17-35-14-5-6-15-36-21-23-9-11-26(30(34)19-23)24-7-3-2-4-8-24/h2-4,7-13,16,19-20,22,35-36H,5-6,14-15,17-18,21H2,1H3,(H,38,39)(H,40,41)
InChIKey: XSHLGSCIJUJRJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)NC(=O)c1ccc2c(c1)nc(NCCNCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25
ACDLabs 14.52CS(=O)(=O)NC(=O)c1cc2nc(NCCNCCCCNCc3ccc(c4ccccc4)c(Cl)c3)c3ccncc3c2cc1
OpenEye OEToolkits 3.1.0.0CS(=O)(=O)NC(=O)c1ccc2c(c1)nc(c3c2cncc3)NCCNCCCCNCc4ccc(c(c4)Cl)c5ccccc5
Name:5-({2-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]ethyl}amino)-N-(methanesulfonyl)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).