SEQ2FUN

BioLiP

PDB CCD ID: NCK
Number of entries in BioLiP: 0
Chemical formula: C31 H41 N5 O2
InChI: InChI=1S/C31H41N5O2/c1-22-7-13-35(14-8-22)17-11-30(37)32-26-5-3-24-19-25-4-6-27(21-29(25)34-28(24)20-26)33-31(38)12-18-36-15-9-23(2)10-16-36/h3-6,19-23H,7-18H2,1-2H3,(H,32,37)(H,33,38)
InChIKey: BQDBDQOPOGFTHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCC(CC5)C
CACTVS 3.341CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC(C)CC5)cc4nc3c2
ACDLabs 10.04O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4CCC(CC4)C)CCN5CCC(C)CC5
Name:3,6-Bis[3-(4-methylpiperidino)propionamido]acridine;
N,N'-acridine-3,6-diylbis[3-(4-methylpiperidin-1-yl)propanamide]
ChEMBL: CHEMBL309919
ZINC: ZINC000026488967
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).