Chemical Components in the PDB

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9TF : Summary

Code

9TF

One-letter code

X

Molecule name

Purpurin

Systematic names

ProgramVersionName
ACDLabs 12.01 1,2,4-trihydroxyanthracene-9,10-dione
OpenEye OEToolkits 2.0.6 1,2,4-tris(oxidanyl)anthracene-9,10-dione

Formula

C14 H8 O5

Formal charge

0

Molecular weight

256.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2cc1C(c3c(c(cc(c3C(c1cc2)=O)O)O)O)=O
SMILES CACTVS 3.385 Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)O)O)O
Canonical SMILES CACTVS 3.385 Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)O)O)O

IUPAC InChI

InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H

IUPAC InChI key

BBNQQADTFFCFGB-UHFFFAOYSA-N
9TF

wwPDB Information

Atom count

27 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-27

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned