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8NE : Summary

Code

8NE

One-letter code

X

Molecule name

[azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium

Formula

C8 H8 F3 N2

Formal charge

1

Molecular weight

189.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=[NH2+])c1ccc(cc1)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=[NH2+])N)C(F)(F)F
Canonical SMILES CACTVS 3.385 NC(=[NH2+])c1ccc(cc1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=[NH2+])N)C(F)(F)F

IUPAC InChI

InChI=1S/C8H7F3N2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H3,12,13)/p+1

IUPAC InChI key

XFLGYXVBXUAGQV-UHFFFAOYSA-O
8NE

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-13

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned