Chemical Components in the PDB

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4E8 : Summary

Code

4E8

One-letter code

X

Molecule name

3-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
OpenEye OEToolkits 1.7.6 3-(3-fluorophenyl)-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]propan-1-amine

Formula

C18 H20 F N5

Formal charge

0

Molecular weight

325.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3
SMILES CACTVS 3.385 Fc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)CCCNCCc2ccnc(n2)n3ccnc3
Canonical SMILES CACTVS 3.385 Fc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)CCCNCCc2ccnc(n2)n3ccnc3

IUPAC InChI

InChI=1S/C18H20FN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2

IUPAC InChI key

GTABKUMYLUXCIH-UHFFFAOYSA-N
4E8

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned