Chemical Components in the PDB

pdbe.org/chem
spacer

AKE : Summary

Code

AKE

One-letter code

X

Molecule name

1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione

Synonyms

ametantrone

Systematic names

ProgramVersionName
ACDLabs 12.01 1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
OpenEye OEToolkits 1.7.6 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

Formula

C22 H28 N4 O4

Formal charge

0

Molecular weight

412.482 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1ccccc1C(=O)c3c2c(ccc3NCCNCCO)NCCNCCO
SMILES CACTVS 3.370 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3ccccc3C(=O)c12
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)NCCNCCO)NCCNCCO
Canonical SMILES CACTVS 3.370 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3ccccc3C(=O)c12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)NCCNCCO)NCCNCCO

IUPAC InChI

InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2

IUPAC InChI key

FFGSXKJJVBXWCY-UHFFFAOYSA-N
AKE

wwPDB Information

Atom count

58 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-03

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned