Chemical Components in the PDB

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UO4 : Summary

Code

UO4

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C28 H25 N3 O4

Formal charge

0

Molecular weight

467.516 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(c(ccc1)Oc3c(C)c2cc(C#N)ccc2c(c3)CC4CC4)OCCN5C=CC(NC5=O)=O
SMILES CACTVS 3.385 Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(CC4CC4)c5ccc(cc15)C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC5CC5)C#N
Canonical SMILES CACTVS 3.385 Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(CC4CC4)c5ccc(cc15)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)CC5CC5)C#N

IUPAC InChI

InChI=1S/C28H25N3O4/c1-18-23-15-20(17-29)8-9-22(23)21(14-19-6-7-19)16-26(18)35-25-5-3-2-4-24(25)34-13-12-31-11-10-27(32)30-28(31)33/h2-5,8-11,15-16,19H,6-7,12-14H2,1H3,(H,30,32,33)

IUPAC InChI key

VAFJQCGXOLTBQY-UHFFFAOYSA-N
UO4

wwPDB Information

Atom count

60 (35 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