Chemical Components in the PDB

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VVN : Summary

Code

VVN

One-letter code

X

Molecule name

N-[2-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide
OpenEye OEToolkits 2.0.7 ~{N}-[2-[2-(2-cyanoindolizin-8-yl)oxyphenoxy]ethyl]-~{N}-methyl-propanamide

Formula

C21 H21 N3 O3

Formal charge

0

Molecular weight

363.41 Da

SMILES

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

IUPAC InChI

InChI=1S/C21H21N3O3/c1-3-21(25)23(2)11-12-26-19-7-4-5-8-20(19)27-18-9-6-10-24-15-16(14-22)13-17(18)24/h4-10,13,15H,3,11-12H2,1-2H3

IUPAC InChI key

ONGVXJRZAFCJEX-UHFFFAOYSA-N
VVN

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-09-19

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned