SEQ2FUN

BioLiP

PDB CCD ID: T53
Number of entries in BioLiP: 1
Chemical formula: C34 H35 N5 O5
InChI: InChI=1S/C34H35N5O5/c1-37-16-18-38(19-17-37)23-25-12-14-28(15-13-25)33(40)35-22-26-6-4-7-27(20-26)24-44-32-11-3-2-10-31(32)36-34(41)29-8-5-9-30(21-29)39(42)43/h2-15,20-21H,16-19,22-24H2,1H3,(H,35,40)(H,36,41)
InChIKey: SBYMRRQFPFQPFC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(COc4ccccc4NC(=O)c5cccc(c5)[N+]([O-])=O)c3
OpenEye OEToolkits 1.9.2CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(c3)COc4ccccc4NC(=O)c5cccc(c5)[N+](=O)[O-]
ACDLabs 12.01O=[N+]([O-])c1cccc(c1)C(=O)Nc2ccccc2OCc3cc(ccc3)CNC(=O)c4ccc(cc4)CN5CCN(CC5)C
Name:N-[2-({3-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide
ZINC: ZINC000584905696
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).