Chemical Components in the PDB

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1MR : Summary

Code

1MR

One-letter code

X

Molecule name

N-METHYLANILINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-methylaniline
OpenEye OEToolkits 1.5.0 N-methylaniline

Formula

C7 H9 N

Formal charge

0

Molecular weight

107.153 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N(c1ccccc1)C
SMILES CACTVS 3.341 CNc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 CNc1ccccc1
Canonical SMILES CACTVS 3.341 CNc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CNc1ccccc1

IUPAC InChI

InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3

IUPAC InChI key

AFBPFSWMIHJQDM-UHFFFAOYSA-N
1MR

wwPDB Information

Atom count

17 (8 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