Chemical Components in the PDB

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E32 : Summary

Code

E32

One-letter code

X

Molecule name

7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one

Formula

C17 H18 F N5 O

Formal charge

0

Molecular weight

327.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F
SMILES OpenEye OEToolkits 2.0.6 c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CCC(C4)N)F)C5CC5
Canonical SMILES CACTVS 3.385 N[C@H]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CC[C@@H](C4)N)F)C5CC5

IUPAC InChI

InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1

IUPAC InChI key

FBYRCTKKXBIHCM-JTQLQIEISA-N
E32

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-14

Last modified at

2018-03-29

Status

Released

Obsoleted

Not Assigned