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- ChemComp-G4W: 6-[4-[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]carbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: G4W
NameName: 6-[4-[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]carbonylpiperidin-1-yl]pyrimidine-4-carbonitrile
Synonyms: GSK547

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Chemical information

Composition
Formula: C20H20F2N6O / Number of atoms: 49 / Formula weight: 398.409 / Formal charge: 0
Others

6hho

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G4W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HHO
History
Create componentAug 28, 2018
Initial releaseDec 12, 2018
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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 3.385Fc1cc(F)cc(c1)[CH]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N
OpenEye OEToolkits 2.0.6c1c(cc(cc1F)F)C2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N

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SMILES CANONICAL

CACTVS 3.385Fc1cc(F)cc(c1)[C@@H]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N
OpenEye OEToolkits 2.0.6c1c(cc(cc1F)F)[C@@H]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N

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InChI

InChI 1.03InChI=1S/C20H20F2N6O/c21-15-7-14(8-16(22)9-15)18-1-4-26-28(18)20(29)13-2-5-27(6-3-13)19-10-17(11-23)24-12-25-19/h7-10,12-13,18,26H,1-6H2/t18-/m0/s1

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InChIKey

InChI 1.03PZXPEVAQKNYNRX-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-6hho:
Crystal structure of RIP1 kinase in complex with GSK547

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