Chemical Components in the PDB

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FMY : Summary

Code

FMY

One-letter code

X

Molecule name

N-[(2Z)-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2(1H)-ylidene]-4-(3-morpholin-4-yl-1H-1,2,4-triazol-1-yl)aniline

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 4-(3-fluoro-5-morpholin-4-yl-phenyl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-1H-pyrimidin-2-imine

Formula

C26 H27 F N8 O2

Formal charge

0

Molecular weight

502.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Fc1cc(cc(c1)C2=NC(NC=C2)=Nc3ccc(cc3)n4cnc(n4)N5CCOCC5)N6CCOCC6
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1N=C2NC=CC(=N2)c3cc(cc(c3)F)N4CCOCC4)n5cnc(n5)N6CCOCC6
Canonical SMILES CACTVS 3.352 Fc1cc(cc(c1)C2=NC(NC=C2)=Nc3ccc(cc3)n4cnc(n4)N5CCOCC5)N6CCOCC6
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1/N=C\2/NC=CC(=N2)c3cc(cc(c3)F)N4CCOCC4)n5cnc(n5)N6CCOCC6

IUPAC InChI

InChI=1S/C26H27FN8O2/c27-20-15-19(16-23(17-20)33-7-11-36-12-8-33)24-5-6-28-25(31-24)30-21-1-3-22(4-2-21)35-18-29-26(32-35)34-9-13-37-14-10-34/h1-6,15-18H,7-14H2,(H,28,30,31)

IUPAC InChI key

AHMHIFXJPSHHPH-UHFFFAOYSA-N
FMY

wwPDB Information

Atom count

64 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned