Chemical Components in the PDB

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9TA : Summary

Code

9TA

One-letter code

X

Molecule name

1,4-BIS-[2-(2-HYDROXY-ETHYLAMINO)-ETHYLAMINO]-ANTHRAQUINONE

Systematic names

ProgramVersionName
ACDLabs 12.01 anthracene-9,10-dione
OpenEye OEToolkits 1.7.0 anthracene-9,10-dione

Formula

C14 H8 O2

Formal charge

0

Molecular weight

208.212 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1c(cccc1)C(=O)c3c2cccc3
SMILES CACTVS 3.370 O=C1c2ccccc2C(=O)c3ccccc13
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)C(=O)c3ccccc3C2=O
Canonical SMILES CACTVS 3.370 O=C1c2ccccc2C(=O)c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)C(=O)c3ccccc3C2=O

IUPAC InChI

InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H

IUPAC InChI key

RZVHIXYEVGDQDX-UHFFFAOYSA-N
9TA

wwPDB Information

Atom count

24 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-07-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned