Chemical Components in the PDB

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U3A : Summary

Code

U3A

One-letter code

X

Molecule name

5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide

Systematic names

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

Formula

C20 H17 F3 N4 O4

Formal charge

0

Molecular weight

434.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=2(NC(c1ccccc1C(F)(F)F)=NC(C=2O)=O)C(NCCc3ccnc(c3)OC)=O
SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3C(F)(F)F)ccn1
SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccccc3C(F)(F)F)O
Canonical SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3C(F)(F)F)ccn1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3ccccc3C(F)(F)F)O

IUPAC InChI

InChI=1S/C20H17F3N4O4/c1-31-14-10-11(6-8-24-14)7-9-25-18(29)15-16(28)19(30)27-17(26-15)12-4-2-3-5-13(12)20(21,22)23/h2-6,8,10,28H,7,9H2,1H3,(H,25,29)(H,26,27,30)

IUPAC InChI key

AUIOMZXCKKSZAA-UHFFFAOYSA-N
U3A

wwPDB Information

Atom count

48 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-10

Last modified at

2021-04-09

Status

Released

Obsoleted

Not Assigned