Chemical Components in the PDB

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EXN : Summary

Code

EXN

One-letter code

X

Molecule name

[9-ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [9-ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azanium

Formula

C20 H21 N2 O

Formal charge

1

Molecular weight

305.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4occc4
SMILES OpenEye OEToolkits 2.0.6 CCn1c2ccc(cc2c3c1cc(cc3)c4ccco4)C[NH2+]C
Canonical SMILES CACTVS 3.385 CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4occc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CCn1c2ccc(cc2c3c1cc(cc3)c4ccco4)C[NH2+]C

IUPAC InChI

InChI=1S/C20H20N2O/c1-3-22-18-9-6-14(13-21-2)11-17(18)16-8-7-15(12-19(16)22)20-5-4-10-23-20/h4-12,21H,3,13H2,1-2H3/p+1

IUPAC InChI key

UTFNBBWDJPFLJT-UHFFFAOYSA-O
EXN

wwPDB Information

Atom count

44 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-03

Last modified at

2019-05-17

Status

Released

Obsoleted

Not Assigned