Chemical Components in the PDB

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NCI : Summary

Code

NCI

One-letter code

X

Molecule name

3,6-Bis{3-[(2R)-(2-ethylpiperidino)]propionamido}acridine

Synonyms

N,N'-acridine-3,6-diylbis{3-[(2R)-2-ethylpiperidin-1-yl]propanamide}

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N'-acridine-3,6-diylbis{3-[(2R)-2-ethylpiperidin-1-yl]propanamide}
OpenEye OEToolkits 1.5.0 3-[(1S,2R)-2-ethylpiperidin-1-yl]-N-[6-[3-[(1S,2R)-2-ethylpiperidin-1-yl]propanoylamino]acridin-3-yl]propanamide

Formula

C33 H45 N5 O2

Formal charge

0

Molecular weight

543.743 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4C(CCCC4)CC)CCN5C(CC)CCCC5
SMILES CACTVS 3.341 CC[CH]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[CH]5CC)cc4nc3c2
SMILES OpenEye OEToolkits 1.5.0 CCC1CCCCN1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCCCC5CC
Canonical SMILES CACTVS 3.341 CC[C@@H]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[C@H]5CC)cc4nc3c2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@@H]1CCCC[N@]1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CC[N@@]5CCCC[C@H]5CC

IUPAC InChI

InChI=1S/C33H45N5O2/c1-3-28-9-5-7-17-37(28)19-15-32(39)34-26-13-11-24-21-25-12-14-27(23-31(25)36-30(24)22-26)35-33(40)16-20-38-18-8-6-10-29(38)4-2/h11-14,21-23,28-29H,3-10,15-20H2,1-2H3,(H,34,39)(H,35,40)/t28-,29-/m1/s1

IUPAC InChI key

ZWPUGYBFVBXUSX-FQLXRVMXSA-N
NCI

wwPDB Information

Atom count

85 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-02

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned