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Summary Geometry Related PDB entries

NCK

Summary

Name:	3,6-Bis[3-(4-methylpiperidino)propionamido]acridine
Synonyms:	N,N'-acridine-3,6-diylbis[3-(4-methylpiperidin-1-yl)propanamide]
Formula:	C31 H41 N5 O2
Formal charge:	0
Formula weight:	515.69 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N,N'-acridine-3,6-diylbis[3-(4-methylpiperidin-1-yl)propanamide]
OpenEye OEToolkits	1.5.0	3-(4-methylpiperidin-1-yl)-N-[6-[3-(4-methylpiperidin-1-yl)propanoylamino]acridin-3-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4CCC(CC4)C)CCN5CCC(C)CC5
SMILES_CANONICAL	CACTVS	3.341	CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC(C)CC5)cc4nc3c2
SMILES	CACTVS	3.341	CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC(C)CC5)cc4nc3c2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCC(CC5)C
SMILES	OpenEye OEToolkits	1.5.0	CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCC(CC5)C
InChI	InChI	1.03	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	InChI	1.03	BQDBDQOPOGFTHF-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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