Chemical Components in the PDB

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E3E : Summary

Code

E3E

One-letter code

X

Molecule name

5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one

Formula

C18 H13 F N4 O

Formal charge

0

Molecular weight

320.32 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1cc2n3ccnc3C(=O)N(C4CC4)c2cc1c5ccncc5
SMILES OpenEye OEToolkits 2.0.6 c1cnccc1c2cc3c(cc2F)-n4ccnc4C(=O)N3C5CC5
Canonical SMILES CACTVS 3.385 Fc1cc2n3ccnc3C(=O)N(C4CC4)c2cc1c5ccncc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cnccc1c2cc3c(cc2F)-n4ccnc4C(=O)N3C5CC5

IUPAC InChI

InChI=1S/C18H13FN4O/c19-14-10-15-16(9-13(14)11-3-5-20-6-4-11)23(12-1-2-12)18(24)17-21-7-8-22(15)17/h3-10,12H,1-2H2

IUPAC InChI key

UZAPAHIWOLYIFO-UHFFFAOYSA-N
E3E

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-15

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned