Chemical Components in the PDB

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W40 : Summary

Code

W40

One-letter code

X

Molecule name

5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[3,5-bis(fluoranyl)phenyl]-1-[(1~{S})-1-phenylethyl]pyrimidine-2,4-dione

Formula

C18 H14 F2 N2 O2

Formal charge

0

Molecular weight

328.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccccc1)N2C=C(C(=O)NC2=O)c3cc(cc(c3)F)F
Canonical SMILES CACTVS 3.385 C[C@H](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccccc1)N2C=C(C(=O)NC2=O)c3cc(cc(c3)F)F

IUPAC InChI

InChI=1S/C18H14F2N2O2/c1-11(12-5-3-2-4-6-12)22-10-16(17(23)21-18(22)24)13-7-14(19)9-15(20)8-13/h2-11H,1H3,(H,21,23,24)/t11-/m0/s1

IUPAC InChI key

PDFBJEYJDVRNBX-NSHDSACASA-N
W40

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-26

Last modified at

2023-06-30

Status

Released

Obsoleted

Not Assigned