Chemical Components in the PDB

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MR3 : Summary

Code

MR3

One-letter code

X

Molecule name

1-METHYL-1H-PYRROLE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-methyl-1H-pyrrole
OpenEye OEToolkits 1.5.0 1-methylpyrrole

Formula

C5 H7 N

Formal charge

0

Molecular weight

81.116 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c1cccn1C
SMILES CACTVS 3.341 Cn1cccc1
SMILES OpenEye OEToolkits 1.5.0 Cn1cccc1
Canonical SMILES CACTVS 3.341 Cn1cccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1cccc1

IUPAC InChI

InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3

IUPAC InChI key

OXHNLMTVIGZXSG-UHFFFAOYSA-N
MR3

wwPDB Information

Atom count

13 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned