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BioLiP

PDB CCD ID: NCL
Number of entries in BioLiP: 0
Chemical formula: C31 H41 N5 O2
InChI: InChI=1S/C31H41N5O2/c1-22-5-3-13-35(20-22)15-11-30(37)32-26-9-7-24-17-25-8-10-27(19-29(25)34-28(24)18-26)33-31(38)12-16-36-14-4-6-23(2)21-36/h7-10,17-19,22-23H,3-6,11-16,20-21H2,1-2H3,(H,32,37)(H,33,38)/t22-,23-/m1/s1
InChIKey: JGEGKUSUCAFTEW-DHIUTWEWSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4CCCC(C4)C)CCN5CCCC(C)C5
CACTVS 3.341C[C@@H]1CCCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC[C@@H](C)C5)cc4nc3c2)C1
OpenEye OEToolkits 1.5.0CC1CCCN(C1)CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCCC(C5)C
OpenEye OEToolkits 1.5.0C[C@@H]1CCC[N@](C1)CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CC[N@]5CCC[C@H](C5)C
CACTVS 3.341C[CH]1CCCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC[CH](C)C5)cc4nc3c2)C1
Name:3,6-Bis{3-(3-[(3R)-methylpiperidino)]propionamido}acridine;
N,N'-acridine-3,6-diylbis{3-[(3R)-3-methylpiperidin-1-yl]propanamide}
ZINC: ZINC000026498547
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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