Chemical Components in the PDB

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3OK : Summary

Code

3OK

One-letter code

X

Molecule name

1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9,10-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9,10-dione
OpenEye OEToolkits 1.7.6 1,4-bis(2-azanylethylamino)-5,8-bis(oxidanyl)anthracene-9,10-dione

Formula

C18 H20 N4 O4

Formal charge

0

Molecular weight

356.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1c(c(NCCN)ccc1NCCN)C(=O)c3c2c(O)ccc3O
SMILES CACTVS 3.385 NCCNc1ccc(NCCN)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
SMILES OpenEye OEToolkits 1.7.6 c1cc(c2c(c1NCCN)C(=O)c3c(ccc(c3C2=O)O)O)NCCN
Canonical SMILES CACTVS 3.385 NCCNc1ccc(NCCN)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c2c(c1NCCN)C(=O)c3c(ccc(c3C2=O)O)O)NCCN

IUPAC InChI

InChI=1S/C18H20N4O4/c19-5-7-21-9-1-2-10(22-8-6-20)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,21-24H,5-8,19-20H2

IUPAC InChI key

CLVFWRBVFBUDQU-UHFFFAOYSA-N
3OK

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-30

Last modified at

2015-03-13

Status

Released

Obsoleted

Not Assigned