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- ChemComp-4LK: 3-[3-fluoranyl-4-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4LK
NameName: 3-[3-fluoranyl-4-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]-1,3-oxazolidin-2-one

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Chemical information

Composition
Formula: C23H18FN5O4 / Number of atoms: 51 / Formula weight: 447.419 / Formal charge: 0
Others

5axp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4LK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AXP
History
Create componentAug 7, 2015
Initial releaseNov 11, 2015
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 3.385COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)N5CCOC5=O
OpenEye OEToolkits 1.9.2COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)N5CCOC5=O

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SMILES CANONICAL

CACTVS 3.385COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)N5CCOC5=O
OpenEye OEToolkits 1.9.2COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)N5CCOC5=O

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InChI

InChI 1.03InChI=1S/C23H18FN5O4/c1-32-20-14-28(18-8-7-16(13-17(18)24)27-11-12-33-23(27)31)26-21(22(20)30)19-9-10-25-29(19)15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3

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InChIKey

InChI 1.03OGYUWIMZDXHPEF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.23-[3-fluoranyl-4-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]phenyl]-1,3-oxazolidin-2-one

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PDB entries

Showing all 2 items

PDB-5axp:
Crystal structure of the catalytic domain of PDE10A complexed with 1-(2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one

PDB-5axq:
Crystal structure of the catalytic domain of PDE10A complexed with highly potent and brain-penetrant PDE10A Inhibitor with 2-oxindole scaffold

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