Chemical Components in the PDB

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IFP : Summary

Code

IFP

One-letter code

X

Molecule name

2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4Z)-5-methylidene-2-(trifluoromethyl)pyrimidin-4(5H)-imine
OpenEye OEToolkits 1.5.0 5-methylidene-2-(trifluoromethyl)pyrimidin-4-imine

Formula

C6 H4 F3 N3

Formal charge

0

Molecular weight

175.111 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)C=1N=CC(=C)/C(=[N@H])N=1
SMILES CACTVS 3.341 FC(F)(F)C1=NC(=N)C(=C)C=N1
SMILES OpenEye OEToolkits 1.5.0 C=C1C=NC(=NC1=N)C(F)(F)F
Canonical SMILES CACTVS 3.341 FC(F)(F)C1=NC(=N)C(=C)C=N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C=C1C=NC(=NC1=N)C(F)(F)F

IUPAC InChI

InChI=1S/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2

IUPAC InChI key

YKFRUALXTUDSBW-UHFFFAOYSA-N
IFP

wwPDB Information

Atom count

16 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-11-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned