Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

U0I : Summary

Code

U0I

One-letter code

X

Molecule name

5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[2-(3-methoxy-4-oxidanyl-phenyl)ethyl]-5-oxidanyl-6-oxidanylidene-2-[[2-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrimidine-4-carboxamide

Formula

C22 H20 F3 N3 O5

Formal charge

0

Molecular weight

463.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1=C(N=C(Cc2ccccc2C(F)(F)F)NC1=O)C(=O)NCCc1ccc(O)c(OC)c1
SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccc1O
SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O
Canonical SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O

IUPAC InChI

InChI=1S/C22H20F3N3O5/c1-33-16-10-12(6-7-15(16)29)8-9-26-20(31)18-19(30)21(32)28-17(27-18)11-13-4-2-3-5-14(13)22(23,24)25/h2-7,10,29-30H,8-9,11H2,1H3,(H,26,31)(H,27,28,32)

IUPAC InChI key

QUQYRTNVRWIOMG-UHFFFAOYSA-N
U0I

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-01

Last modified at

2022-09-09

Status

Released

Obsoleted

Not Assigned