Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VI5 : Summary

Code

VI5

One-letter code

X

Molecule name

N-(3-fluorophenyl)-N~2~-methylglycinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-fluorophenyl)-N~2~-methylglycinamide
OpenEye OEToolkits 2.0.7 ~{N}-(3-fluorophenyl)-2-(methylamino)ethanamide

Formula

C9 H11 F N2 O

Formal charge

0

Molecular weight

182.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cccc(F)c1)CNC
SMILES CACTVS 3.385 CNCC(=O)Nc1cccc(F)c1
SMILES OpenEye OEToolkits 2.0.7 CNCC(=O)Nc1cccc(c1)F
Canonical SMILES CACTVS 3.385 CNCC(=O)Nc1cccc(F)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CNCC(=O)Nc1cccc(c1)F

IUPAC InChI

InChI=1S/C9H11FN2O/c1-11-6-9(13)12-8-4-2-3-7(10)5-8/h2-5,11H,6H2,1H3,(H,12,13)

IUPAC InChI key

RQKDJHXAPOJIDX-UHFFFAOYSA-N
VI5

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned