Chemical Components in the PDB

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8AI : Summary

Code

8AI

One-letter code

X

Molecule name

2-[(4-fluorophenyl)methyl]-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-dien-8-imine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(4-fluorophenyl)methyl]-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-dien-8-imine

Formula

C18 H19 F N2

Formal charge

0

Molecular weight

282.355 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccc(CN2C3=C(CCC3)C(=N)C4=C2CCC4)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2C3=C(CCC3)C(=N)C4=C2CCC4)F
Canonical SMILES CACTVS 3.385 Fc1ccc(CN2C3=C(CCC3)C(=N)C4=C2CCC4)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2C3=C(CCC3)C(=N)C4=C2CCC4)F

IUPAC InChI

InChI=1S/C18H19FN2/c19-13-9-7-12(8-10-13)11-21-16-5-1-3-14(16)18(20)15-4-2-6-17(15)21/h7-10,20H,1-6,11H2

IUPAC InChI key

DTKPOBDBQAIYNS-UHFFFAOYSA-N
8AI

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-01

Last modified at

2022-09-30

Status

Released

Obsoleted

Not Assigned