Chemical Components in the PDB

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JHD : Summary

Code

JHD

One-letter code

X

Molecule name

1-(3,4-dimethoxyphenyl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3,4-dimethoxyphenyl)methanamine
OpenEye OEToolkits 2.0.6 (3,4-dimethoxyphenyl)methanamine

Formula

C9 H13 N O2

Formal charge

0

Molecular weight

167.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1c(OC)ccc(CN)c1
SMILES CACTVS 3.385 COc1ccc(CN)cc1OC
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1OC)CN
Canonical SMILES CACTVS 3.385 COc1ccc(CN)cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1OC)CN

IUPAC InChI

InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3

IUPAC InChI key

DIVNUTGTTIRPQA-UHFFFAOYSA-N
JHD

wwPDB Information

Atom count

25 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-10

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned