Chemical Components in the PDB

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NRY : Summary

Code

NRY

One-letter code

X

Molecule name

1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
OpenEye OEToolkits 2.0.7 1-(4-fluorophenyl)-2-[1-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]ethanone

Formula

C21 H15 F2 N2 O

Formal charge

1

Molecular weight

349.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2[n+](c(c1ccc(F)cc1)c3cccn3c2)CC(=O)c4ccc(cc4)F
SMILES CACTVS 3.385 Fc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4
SMILES OpenEye OEToolkits 2.0.7 c1cc2c([n+](ccn2c1)CC(=O)c3ccc(cc3)F)c4ccc(cc4)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c([n+](ccn2c1)CC(=O)c3ccc(cc3)F)c4ccc(cc4)F

IUPAC InChI

InChI=1S/C21H15F2N2O/c22-17-7-3-15(4-8-17)20(26)14-25-13-12-24-11-1-2-19(24)21(25)16-5-9-18(23)10-6-16/h1-13H,14H2/q+1

IUPAC InChI key

QVAOSDLYVRSWEJ-UHFFFAOYSA-N
NRY

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-28

Last modified at

2019-08-30

Status

Released

Obsoleted

Not Assigned