Chemical Components in the PDB

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UMY : Summary

Code

UMY

One-letter code

X

Molecule name

7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-5-fluoro-8-methylnaphthalene-2-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-5-fluoro-8-methylnaphthalene-2-carbonitrile
OpenEye OEToolkits 2.0.7 7-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]-5-fluoranyl-8-methyl-naphthalene-2-carbonitrile

Formula

C24 H18 F N3 O4

Formal charge

0

Molecular weight

431.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(c1c(cc(cc1)C#N)c(C)c(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)F
SMILES CACTVS 3.385 Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(F)c4ccc(cc14)C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)F)C#N
Canonical SMILES CACTVS 3.385 Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(F)c4ccc(cc14)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)F)C#N

IUPAC InChI

InChI=1S/C24H18FN3O4/c1-15-18-12-16(14-26)6-7-17(18)19(25)13-22(15)32-21-5-3-2-4-20(21)31-11-10-28-9-8-23(29)27-24(28)30/h2-9,12-13H,10-11H2,1H3,(H,27,29,30)

IUPAC InChI key

OIPOKGOOHCBAPR-UHFFFAOYSA-N
UMY

wwPDB Information

Atom count

50 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-25

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned