Chemical Components in the PDB

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M7W : Summary

Code

M7W

One-letter code

X

Molecule name

4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide

Formula

C20 H24 N4 O3

Formal charge

0

Molecular weight

368.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(CNC(=O)N2CCN(CC2)c3ccc(cc3)C(C)=O)cn1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)NCc3ccc(nc3)OC
Canonical SMILES CACTVS 3.385 COc1ccc(CNC(=O)N2CCN(CC2)c3ccc(cc3)C(C)=O)cn1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)NCc3ccc(nc3)OC

IUPAC InChI

InChI=1S/C20H24N4O3/c1-15(25)17-4-6-18(7-5-17)23-9-11-24(12-10-23)20(26)22-14-16-3-8-19(27-2)21-13-16/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)

IUPAC InChI key

IWZIKMPFQUSSMX-UHFFFAOYSA-N
M7W

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-04

Last modified at

2019-11-01

Status

Released

Obsoleted

Not Assigned