Chemical Components in the PDB

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EMO : Summary

Code

EMO

One-letter code

X

Molecule name

3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE

Synonyms

EMODIN

Systematic names

ProgramVersionName
ACDLabs 10.04 1,3,8-trihydroxy-6-methylanthracene-9,10-dione
OpenEye OEToolkits 1.5.0 1,3,8-trihydroxy-6-methyl-anthracene-9,10-dione

Formula

C15 H10 O5

Formal charge

0

Molecular weight

270.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(O)cc(cc1C(=O)c3c2c(O)cc(O)c3)C
SMILES CACTVS 3.341 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O
Canonical SMILES CACTVS 3.341 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O

IUPAC InChI

InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

IUPAC InChI key

RHMXXJGYXNZAPX-UHFFFAOYSA-N
EMO

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-05-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned