Chemical Components in the PDB

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W5V : Summary

Code

W5V

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H16 F2 N4 O4

Formal charge

0

Molecular weight

402.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(=C(C(=O)N=C(c1c(F)cccc1F)N2)O)C(=O)NCCc3cc(OC)ncc3
SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccn1
SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3c(cccc3F)F)O
Canonical SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccn1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3c(cccc3F)F)O

IUPAC InChI

InChI=1S/C19H16F2N4O4/c1-29-13-9-10(5-7-22-13)6-8-23-18(27)15-16(26)19(28)25-17(24-15)14-11(20)3-2-4-12(14)21/h2-5,7,9,26H,6,8H2,1H3,(H,23,27)(H,24,25,28)

IUPAC InChI key

PXMDINKIDXMYND-UHFFFAOYSA-N
W5V

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-29

Last modified at

2021-09-24

Status

Released

Obsoleted

Not Assigned