Chemical Components in the PDB

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UTE : Summary

Code

UTE

One-letter code

X

Molecule name

4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile

Formula

C20 H14 F3 N3 O3

Formal charge

0

Molecular weight

401.339 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c(C)cc2C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1Oc2cc(c(cc2C#N)C)N3C(=O)C=C(NC3=O)C(F)(F)F
Canonical SMILES CACTVS 3.385 Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c(C)cc2C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1Oc2cc(c(cc2C#N)C)N3C(=O)C=C(NC3=O)C(F)(F)F

IUPAC InChI

InChI=1S/C20H14F3N3O3/c1-11-5-3-4-6-15(11)29-16-8-14(12(2)7-13(16)10-24)26-18(27)9-17(20(21,22)23)25-19(26)28/h3-9H,1-2H3,(H,25,28)

IUPAC InChI key

XSDNYWMZDXTSBT-UHFFFAOYSA-N
UTE

wwPDB Information

Atom count

43 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-17

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned