Chemical Components in the PDB

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RMR : Summary

Code

RMR

One-letter code

X

Molecule name

3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide

Formula

C16 H19 N O4 S

Formal charge

0

Molecular weight

321.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)C(=O)NCCc2sccc2
SMILES OpenEye OEToolkits 2.0.6 COc1cc(cc(c1OC)OC)C(=O)NCCc2cccs2
Canonical SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)C(=O)NCCc2sccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc(cc(c1OC)OC)C(=O)NCCc2cccs2

IUPAC InChI

InChI=1S/C16H19NO4S/c1-19-13-9-11(10-14(20-2)15(13)21-3)16(18)17-7-6-12-5-4-8-22-12/h4-5,8-10H,6-7H2,1-3H3,(H,17,18)

IUPAC InChI key

SKGBFUKYQVAIFX-UHFFFAOYSA-N
RMR

wwPDB Information

Atom count

41 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-18

Last modified at

2017-06-30

Status

Released

Obsoleted

Not Assigned