Chemical Components in the PDB

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J6E : Summary

Code

J6E

One-letter code

X

Molecule name

~{N}-[4-fluoranyl-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[4-fluoranyl-3-(3-morpholin-4-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide

Formula

C21 H23 F N6 O2

Formal charge

0

Molecular weight

410.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccc(NC(=O)N2CCCC2)cc1c3ccn4c(cnc4n3)N5CCOCC5
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(cnc4n3)N5CCOCC5)F
Canonical SMILES CACTVS 3.385 Fc1ccc(NC(=O)N2CCCC2)cc1c3ccn4c(cnc4n3)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(cnc4n3)N5CCOCC5)F

IUPAC InChI

InChI=1S/C21H23FN6O2/c22-17-4-3-15(24-21(29)27-6-1-2-7-27)13-16(17)18-5-8-28-19(14-23-20(28)25-18)26-9-11-30-12-10-26/h3-5,8,13-14H,1-2,6-7,9-12H2,(H,24,29)

IUPAC InChI key

SAJUCKZZYFFICP-UHFFFAOYSA-N
J6E

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-01

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned