W40

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

Created:	2023-04-26
Last modified:	2023-07-05

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2 entries where W40 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	1
Bond Count	40
Aromatic Bond Count	12

2D diagram of W40

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Chemical Component Summary
Name	5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione
Systematic Name (OpenEye OEToolkits)	5-[3,5-bis(fluoranyl)phenyl]-1-[(1~{S})-1-phenylethyl]pyrimidine-2,4-dione
Formula	C₁₈ H₁₄ F₂ N₂ O₂
Molecular Weight	328.313
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.06	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
InChIKey	InChI	1.06	PDFBJEYJDVRNBX-NSHDSACASA-N

Related Resource References

Resource Name	Reference
PubChem	168355722

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.