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- ChemComp-VQ7: 6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VQ7
NameName: 6-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one

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Chemical information

Composition
Formula: C23H19ClF5N3O5S / Number of atoms: 57 / Formula weight: 579.924 / Formal charge: 0
Others

5i8p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VQ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I8P
History
Create componentFeb 25, 2016
Initial releaseJun 15, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / ZINC / 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 3.385CN1C(=O)N=C(OCc2cc(F)c(Oc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)C=C1N4CC[S](=O)(=O)CC4
OpenEye OEToolkits 2.0.4CN1C(=CC(=NC1=O)OCc2cc(c(c(c2)F)Oc3ccc(c(c3)C(F)(F)F)Cl)F)N4CCS(=O)(=O)CC4

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N=C(OCc2cc(F)c(Oc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)C=C1N4CC[S](=O)(=O)CC4
OpenEye OEToolkits 2.0.4CN1C(=CC(=NC1=O)OCc2cc(c(c(c2)F)Oc3ccc(c(c3)C(F)(F)F)Cl)F)N4CCS(=O)(=O)CC4

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InChI

InChI 1.03InChI=1S/C23H19ClF5N3O5S/c1-31-20(32-4-6-38(34,35)7-5-32)11-19(30-22(31)33)36-12-13-8-17(25)21(18(26)9-13)37-14-2-3-16(24)15(10-14)23(27,28)29/h2-3,8-11H,4-7,12H2,1H3

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InChIKey

InChI 1.03FLCSHCSBIFPQJJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.46-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-4-[[4-[4-chloranyl-3-(trifluoromethyl)phenoxy]-3,5-bis(fluoranyl)phenyl]methoxy]-1-methyl-pyrimidin-2-one

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PDB entries

Showing all 1 items

PDB-5i8p:
Crystal structure of LP_PLA2 in complex with novel inhibitor

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