Chemical Components in the PDB

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7LF : Summary

Code

7LF

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
OpenEye OEToolkits 2.0.6 2-[1-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-(4-methylphenyl)ethanone

Formula

C22 H18 F N2 O

Formal charge

1

Molecular weight

345.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [n+]3(c(c1ccc(F)cc1)c2cccn2cc3)CC(=O)c4ccc(cc4)C
SMILES CACTVS 3.385 Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(cc4)F
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(cc4)F

IUPAC InChI

InChI=1S/C22H18FN2O/c1-16-4-6-17(7-5-16)21(26)15-25-14-13-24-12-2-3-20(24)22(25)18-8-10-19(23)11-9-18/h2-14H,15H2,1H3/q+1

IUPAC InChI key

ZBYPLLMQZPJMEM-UHFFFAOYSA-N
7LF

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-10

Last modified at

2017-02-24

Status

Released

Obsoleted

Not Assigned