Chemical Components in the PDB

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VFW : Summary

Code

VFW

One-letter code

X

Molecule name

2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide

Formula

C22 H25 N5 O3

Formal charge

0

Molecular weight

407.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1ccccc1OCC(=O)N(CC(=O)NC)Cc2ccc(cc2)n3cncn3
SMILES OpenEye OEToolkits 2.0.7 CCc1ccccc1OCC(=O)N(Cc2ccc(cc2)n3cncn3)CC(=O)NC
Canonical SMILES CACTVS 3.385 CCc1ccccc1OCC(=O)N(CC(=O)NC)Cc2ccc(cc2)n3cncn3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1ccccc1OCC(=O)N(Cc2ccc(cc2)n3cncn3)CC(=O)NC

IUPAC InChI

InChI=1S/C22H25N5O3/c1-3-18-6-4-5-7-20(18)30-14-22(29)26(13-21(28)23-2)12-17-8-10-19(11-9-17)27-16-24-15-25-27/h4-11,15-16H,3,12-14H2,1-2H3,(H,23,28)

IUPAC InChI key

DUJWKHCSHDYNGS-UHFFFAOYSA-N
VFW

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-18

Last modified at

2021-10-08

Status

Released

Obsoleted

Not Assigned