SEQ2FUN

BioLiP

PDB CCD ID: NCJ
Number of entries in BioLiP: 0
Chemical formula: C31 H41 N5 O2
InChI: InChI=1S/C31H41N5O2/c1-22-7-3-5-15-35(22)17-13-30(37)32-26-11-9-24-19-25-10-12-27(21-29(25)34-28(24)20-26)33-31(38)14-18-36-16-6-4-8-23(36)2/h9-12,19-23H,3-8,13-18H2,1-2H3,(H,32,37)(H,33,38)/t22-,23-/m1/s1
InChIKey: AFTOIBDEHJTNKF-DHIUTWEWSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4C(CCCC4)C)CCN5C(C)CCCC5
CACTVS 3.341C[CH]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[CH]5C)cc4nc3c2
OpenEye OEToolkits 1.5.0C[C@@H]1CCCC[N@]1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CC[N@@]5CCCC[C@H]5C
OpenEye OEToolkits 1.5.0CC1CCCCN1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCCCC5C
CACTVS 3.341C[C@@H]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[C@H]5C)cc4nc3c2
Name:3,6-Bis{3-[(2R)-2-methylpiperidino)]propionamido}acridine;
N,N'-acridine-3,6-diylbis{3-[(2R)-2-methylpiperidin-1-yl]propanamide}
ZINC: ZINC000058649859
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).