Chemical Components in the PDB

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PW7 : Summary

Code

PW7

One-letter code

X

Molecule name

4-(trifluoromethyl)pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(trifluoromethyl)pyrimidin-2-amine
OpenEye OEToolkits 2.0.6 4-(trifluoromethyl)pyrimidin-2-amine

Formula

C5 H4 F3 N3

Formal charge

0

Molecular weight

163.101 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1nc(ccn1)C(F)(F)F
SMILES CACTVS 3.385 Nc1nccc(n1)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1cnc(nc1C(F)(F)F)N
Canonical SMILES CACTVS 3.385 Nc1nccc(n1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cnc(nc1C(F)(F)F)N

IUPAC InChI

InChI=1S/C5H4F3N3/c6-5(7,8)3-1-2-10-4(9)11-3/h1-2H,(H2,9,10,11)

IUPAC InChI key

NKOTXYPTXKUCDL-UHFFFAOYSA-N
PW7

wwPDB Information

Atom count

15 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-27

Last modified at

2019-12-20

Status

Released

Obsoleted

Not Assigned