Chemical Components in the PDB

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VVY : Summary

Code

VVY

One-letter code

X

Molecule name

2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one
OpenEye OEToolkits 2.0.7 2-phenoxy-1-pyrrolidin-1-yl-ethanone

Formula

C12 H15 N O2

Formal charge

0

Molecular weight

205.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCCC1)C(=O)COc2ccccc2
SMILES CACTVS 3.385 O=C(COc1ccccc1)N2CCCC2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCC(=O)N2CCCC2
Canonical SMILES CACTVS 3.385 O=C(COc1ccccc1)N2CCCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCC(=O)N2CCCC2

IUPAC InChI

InChI=1S/C12H15NO2/c14-12(13-8-4-5-9-13)10-15-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2

IUPAC InChI key

FYNNGWZCHCSIQA-UHFFFAOYSA-N
VVY

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-17

Last modified at

2020-09-25

Status

Released

Obsoleted

Not Assigned