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- ChemComp-W40: 5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: W40
NameName: 5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione

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Chemical information

Composition
Formula: C18H14F2N2O2 / Number of atoms: 38 / Formula weight: 328.313 / Formal charge: 0
Others

8ow3

Type: non-polymer / PDB classification: HETAIN / Three letter code: W40 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8OW3
History
Create componentApr 26, 2023
Initial releaseJul 5, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=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

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InChIKey

InChI 1.06PDFBJEYJDVRNBX-NSHDSACASA-N

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PDB entries

Showing all 2 items

PDB-8ow3:
Crystal structure of wild-type c-MET bound by compound 2

PDB-8owg:
Crystal structure of D1228V c-MET bound by compound 2

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