Chemical Components in the PDB

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XOE : Summary

Code

XOE

One-letter code

X

Molecule name

1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide
OpenEye OEToolkits 2.0.7 1-phenyl-~{N}-[2,3,6-tris(fluoranyl)-4-[3-[2-[[(3~{S},5~{S})-5-fluoranylpiperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-phenyl]methanesulfonamide

Formula

C27 H24 F4 N6 O3 S

Formal charge

0

Molecular weight

588.576 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2c2nc(ncc2)NC2CC(F)CNC2)c(F)c1F
SMILES CACTVS 3.385 F[CH]1CNC[CH](C1)Nc2nccc(n2)c3cccnc3Oc4cc(F)c(N[S](=O)(=O)Cc5ccccc5)c(F)c4F
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CS(=O)(=O)Nc2c(cc(c(c2F)F)Oc3c(cccn3)c4ccnc(n4)NC5CC(CNC5)F)F
Canonical SMILES CACTVS 3.385 F[C@@H]1CNC[C@H](C1)Nc2nccc(n2)c3cccnc3Oc4cc(F)c(N[S](=O)(=O)Cc5ccccc5)c(F)c4F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CS(=O)(=O)Nc2c(cc(c(c2F)F)Oc3c(cccn3)c4ccnc(n4)N[C@H]5C[C@@H](CNC5)F)F

IUPAC InChI

InChI=1S/C27H24F4N6O3S/c28-17-11-18(14-32-13-17)35-27-34-10-8-21(36-27)19-7-4-9-33-26(19)40-22-12-20(29)25(24(31)23(22)30)37-41(38,39)15-16-5-2-1-3-6-16/h1-10,12,17-18,32,37H,11,13-15H2,(H,34,35,36)

IUPAC InChI key

RBOAUACOQMQNBF-UHFFFAOYSA-N
XOE

wwPDB Information

Atom count

65 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-11-06

Last modified at

2024-05-24

Status

Released

Obsoleted

Not Assigned