Chemical Components in the PDB

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8MO : Summary

Code

8MO

One-letter code

X

Molecule name

METHOXSALEN

Synonyms

9-METHOXY-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 9-methoxy-7H-furo[3,2-g]chromen-7-one
OpenEye OEToolkits 1.5.0 9-methoxypyrano[5,6-f][1]benzoxol-7-one

Formula

C12 H8 O4

Formal charge

0

Molecular weight

216.19 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3Oc2c(OC)c1occc1cc2C=C3
SMILES CACTVS 3.341 COc1c2occc2cc3C=CC(=O)Oc13
SMILES OpenEye OEToolkits 1.5.0 COc1c2c(cco2)cc3c1OC(=O)C=C3
Canonical SMILES CACTVS 3.341 COc1c2occc2cc3C=CC(=O)Oc13
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1c2c(cco2)cc3c1OC(=O)C=C3

IUPAC InChI

InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

IUPAC InChI key

QXKHYNVANLEOEG-UHFFFAOYSA-N
8MO

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

2005-03-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned