Chemical Components in the PDB

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ME9 : Summary

Code

ME9

One-letter code

X

Molecule name

1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione)

Systematic names

ProgramVersionName
ACDLabs 12.01 1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione)
OpenEye OEToolkits 1.7.0 1-[4-(2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione

Formula

C12 H12 N2 O4

Formal charge

0

Molecular weight

248.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=CC(=O)N1CCCCN2C(=O)C=CC2=O
SMILES CACTVS 3.370 O=C1C=CC(=O)N1CCCCN2C(=O)C=CC2=O
SMILES OpenEye OEToolkits 1.7.0 C1=CC(=O)N(C1=O)CCCCN2C(=O)C=CC2=O
Canonical SMILES CACTVS 3.370 O=C1C=CC(=O)N1CCCCN2C(=O)C=CC2=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C1=CC(=O)N(C1=O)CCCCN2C(=O)C=CC2=O

IUPAC InChI

InChI=1S/C12H12N2O4/c15-9-3-4-10(16)13(9)7-1-2-8-14-11(17)5-6-12(14)18/h3-6H,1-2,7-8H2

IUPAC InChI key

WXXSHAKLDCERGU-UHFFFAOYSA-N
ME9

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-04

Last modified at

2011-06-17

Status

Released

Obsoleted

Not Assigned