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XEK : Summary

Code

XEK

One-letter code

X

Molecule name

(5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 2.0.7 5-[5-[3-chloranyl-5-[(2-chlorophenyl)methoxy]-4-fluoranyl-phenyl]-6-oxidanylidene-1-pyridin-3-yl-pyridin-3-yl]-1-methyl-pyrimidine-2,4-dione

Formula

C28 H19 Cl2 F N4 O4

Formal charge

0

Molecular weight

565.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)N(C)C=C1C=1C=C(c2cc(OCc3ccccc3Cl)c(F)c(Cl)c2)C(=O)N(C=1)c1cccnc1
SMILES CACTVS 3.385 CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c5cccnc5
SMILES OpenEye OEToolkits 2.0.7 CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(c(c(c3)Cl)F)OCc4ccccc4Cl)c5cccnc5
Canonical SMILES CACTVS 3.385 CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c5cccnc5
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(c(c(c3)Cl)F)OCc4ccccc4Cl)c5cccnc5

IUPAC InChI

InChI=1S/C28H19Cl2FN4O4/c1-34-14-21(26(36)33-28(34)38)18-9-20(27(37)35(13-18)19-6-4-8-32-12-19)17-10-23(30)25(31)24(11-17)39-15-16-5-2-3-7-22(16)29/h2-14H,15H2,1H3,(H,33,36,38)

IUPAC InChI key

KIJKUSPNZALBLD-UHFFFAOYSA-N
XEK

wwPDB Information

Atom count

58 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-10-31

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned