Chemical Components in the PDB

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W0S : Summary

Code

W0S

One-letter code

X

Molecule name

1-(3,4,5-trimethoxyphenyl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3,4,5-trimethoxyphenyl)methanamine
OpenEye OEToolkits 2.0.7 (3,4,5-trimethoxyphenyl)methanamine

Formula

C10 H15 N O3

Formal charge

0

Molecular weight

197.231 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(N)c1cc(c(c(c1)OC)OC)OC
SMILES CACTVS 3.385 COc1cc(CN)cc(OC)c1OC
SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1OC)OC)CN
Canonical SMILES CACTVS 3.385 COc1cc(CN)cc(OC)c1OC
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1OC)OC)CN

IUPAC InChI

InChI=1S/C10H15NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3

IUPAC InChI key

YUPUSBMJCFBHAP-UHFFFAOYSA-N
W0S

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-24

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned