Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

KXR : Summary

Code

KXR

One-letter code

X

Molecule name

N-(3-fluoro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-fluoro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[3-fluoranyl-5-[(2~{S})-4-oxidanylideneazetidin-2-yl]oxy-phenyl]-2-pyrimidin-5-yl-ethanamide

Formula

C15 H13 F N4 O3

Formal charge

0

Molecular weight

316.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(cc(OC2CC(=O)N2)c1)NC(=O)Cc1cncnc1
SMILES CACTVS 3.385 Fc1cc(NC(=O)Cc2cncnc2)cc(O[CH]3CC(=O)N3)c1
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(cc1OC2CC(=O)N2)F)NC(=O)Cc3cncnc3
Canonical SMILES CACTVS 3.385 Fc1cc(NC(=O)Cc2cncnc2)cc(O[C@H]3CC(=O)N3)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(cc1O[C@H]2CC(=O)N2)F)NC(=O)Cc3cncnc3

IUPAC InChI

InChI=1S/C15H13FN4O3/c16-10-2-11(4-12(3-10)23-15-5-14(22)20-15)19-13(21)1-9-6-17-8-18-7-9/h2-4,6-8,15H,1,5H2,(H,19,21)(H,20,22)/t15-/m0/s1

IUPAC InChI key

SFHHIQYDZORTHQ-HNNXBMFYSA-N
KXR

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-14

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned