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5XV : Summary

Code

5XV

One-letter code

X

Molecule name

~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide

Formula

C16 H15 F3 N6 O2

Formal charge

0

Molecular weight

380.325 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Oc1nc(cnc1N)c2ccc3nc(NC(C)=O)cn3c2)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.4 CC(C(F)(F)F)Oc1c(ncc(n1)c2ccc3nc(cn3c2)NC(=O)C)N
Canonical SMILES CACTVS 3.385 C[C@H](Oc1nc(cnc1N)c2ccc3nc(NC(C)=O)cn3c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@@H](C(F)(F)F)Oc1c(ncc(n1)c2ccc3nc(cn3c2)NC(=O)C)N

IUPAC InChI

InChI=1S/C16H15F3N6O2/c1-8(16(17,18)19)27-15-14(20)21-5-11(23-15)10-3-4-13-24-12(22-9(2)26)7-25(13)6-10/h3-8H,1-2H3,(H2,20,21)(H,22,26)/t8-/m0/s1

IUPAC InChI key

ADLJEZREHNJMCU-QMMMGPOBSA-N
5XV

wwPDB Information

Atom count

42 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-28

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned