Chemical Components in the PDB

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MR1 : Summary

Code

MR1

One-letter code

X

Molecule name

1-(1,3-BENZODIOXOL-5-YL)METHANAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(1,3-benzodioxol-5-yl)methanamine
OpenEye OEToolkits 1.5.0 1,3-benzodioxol-5-ylmethanamine

Formula

C8 H9 N O2

Formal charge

0

Molecular weight

151.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O1c2ccc(cc2OC1)CN
SMILES CACTVS 3.341 NCc1ccc2OCOc2c1
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1CN)OCO2
Canonical SMILES CACTVS 3.341 NCc1ccc2OCOc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1CN)OCO2

IUPAC InChI

InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2

IUPAC InChI key

ZILSBZLQGRBMOR-UHFFFAOYSA-N
MR1

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned