Chemical Components in the PDB

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NCL : Summary

Code

NCL

One-letter code

X

Molecule name

3,6-Bis{3-(3-[(3R)-methylpiperidino)]propionamido}acridine

Synonyms

N,N'-acridine-3,6-diylbis{3-[(3R)-3-methylpiperidin-1-yl]propanamide}

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N'-acridine-3,6-diylbis{3-[(3R)-3-methylpiperidin-1-yl]propanamide}
OpenEye OEToolkits 1.5.0 3-[(1R,3R)-3-methylpiperidin-1-yl]-N-[6-[3-[(1R,3R)-3-methylpiperidin-1-yl]propanoylamino]acridin-3-yl]propanamide

Formula

C31 H41 N5 O2

Formal charge

0

Molecular weight

515.69 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4CCCC(C4)C)CCN5CCCC(C)C5
SMILES CACTVS 3.341 C[CH]1CCCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC[CH](C)C5)cc4nc3c2)C1
SMILES OpenEye OEToolkits 1.5.0 CC1CCCN(C1)CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCCC(C5)C
Canonical SMILES CACTVS 3.341 C[C@@H]1CCCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC[C@@H](C)C5)cc4nc3c2)C1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1CCC[N@](C1)CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CC[N@]5CCC[C@H](C5)C

IUPAC 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

IUPAC InChI key

JGEGKUSUCAFTEW-DHIUTWEWSA-N
NCL

wwPDB Information

Atom count

79 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned