Chemical Components in the PDB

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A3W : Summary

Code

A3W

One-letter code

X

Molecule name

5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine

Synonyms

PQR309

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine

Formula

C17 H20 F3 N7 O2

Formal charge

0

Molecular weight

411.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1cc(c(cn1)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 c1c(c(cnc1N)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
Canonical SMILES CACTVS 3.385 Nc1cc(c(cn1)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(c(cnc1N)c2nc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F

IUPAC InChI

InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)

IUPAC InChI key

ADGGYDAFIHSYFI-UHFFFAOYSA-N
A3W

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-10

Last modified at

2017-09-01

Status

Released

Obsoleted

Not Assigned