Chemical Components in the PDB

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W3W : Summary

Code

W3W

One-letter code

X

Molecule name

5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-[3-(1H-imidazol-5-yl)phenyl]ethyl]pyrimidine-2,4-dione

Systematic names

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

Formula

C21 H16 F2 N4 O2

Formal charge

0

Molecular weight

394.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c3cccc(c3)c4[nH]cnc4
SMILES OpenEye OEToolkits 2.0.7 CC(c1cccc(c1)c2cnc[nH]2)N3C=C(C(=O)NC3=O)c4cc(cc(c4)F)F
Canonical SMILES CACTVS 3.385 C[C@H](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c3cccc(c3)c4[nH]cnc4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1cccc(c1)c2cnc[nH]2)N3C=C(C(=O)NC3=O)c4cc(cc(c4)F)F

IUPAC InChI

InChI=1S/C21H16F2N4O2/c1-12(13-3-2-4-14(5-13)19-9-24-11-25-19)27-10-18(20(28)26-21(27)29)15-6-16(22)8-17(23)7-15/h2-12H,1H3,(H,24,25)(H,26,28,29)/t12-/m0/s1

IUPAC InChI key

BZAXKVPYXQKLNZ-LBPRGKRZSA-N
W3W

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

2023-04-26

Last modified at

2023-06-30

Status

Released

Obsoleted

Not Assigned