Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VOI : Summary

Code

VOI

One-letter code

X

Molecule name

3-(2-{[(4S)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N,N-dimethylpropanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2-{[(4S)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N,N-dimethylpropanamide
OpenEye OEToolkits 2.0.7 3-[2-(2-cyanoindolizin-8-yl)oxyphenoxy]-~{N},~{N}-dimethyl-propanamide

Formula

C20 H19 N3 O3

Formal charge

0

Molecular weight

349.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C)C(=O)CCOc1ccccc1Oc1cccn2cc(cc12)C#N
SMILES CACTVS 3.385 CN(C)C(=O)CCOc1ccccc1Oc2cccn3cc(cc23)C#N
SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)CCOc1ccccc1Oc2cccn3c2cc(c3)C#N
Canonical SMILES CACTVS 3.385 CN(C)C(=O)CCOc1ccccc1Oc2cccn3cc(cc23)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)CCOc1ccccc1Oc2cccn3c2cc(c3)C#N

IUPAC InChI

InChI=1S/C20H19N3O3/c1-22(2)20(24)9-11-25-18-6-3-4-7-19(18)26-17-8-5-10-23-14-15(13-21)12-16(17)23/h3-8,10,12,14H,9,11H2,1-2H3

IUPAC InChI key

UENZVQQFHDXFGK-UHFFFAOYSA-N
VOI

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-09-14

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned