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- ChemComp-3OV: 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3OV
NameName: 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one

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Chemical information

Composition
Formula: C34H33FN6O5 / Number of atoms: 79 / Formula weight: 624.661 / Formal charge: 0
Others

4rfz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3OV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RFZ
History
Create componentSep 30, 2014
Initial releaseDec 24, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

ACDLabs 12.01O=C(c1ccc(nc1)NC5=CC(c4cccc(N3C=Cc2cc(N(C)C)cc(F)c2C3=O)c4CO)=CN(C5=O)C)N6CCOCC6
CACTVS 3.385CN(C)c1cc(F)c2C(=O)N(C=Cc2c1)c3cccc(c3CO)C4=CN(C)C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6
OpenEye OEToolkits 1.7.6CN1C=C(C=C(C1=O)Nc2ccc(cn2)C(=O)N3CCOCC3)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)N(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)c1cc(F)c2C(=O)N(C=Cc2c1)c3cccc(c3CO)C4=CN(C)C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6
OpenEye OEToolkits 1.7.6CN1C=C(C=C(C1=O)Nc2ccc(cn2)C(=O)N3CCOCC3)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)N(C)C

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InChI

InChI 1.03InChI=1S/C34H33FN6O5/c1-38(2)24-15-21-9-10-41(34(45)31(21)27(35)17-24)29-6-4-5-25(26(29)20-42)23-16-28(33(44)39(3)19-23)37-30-8-7-22(18-36-30)32(43)40-11-13-46-14-12-40/h4-10,15-19,42H,11-14,20H2,1-3H3,(H,36,37)

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InChIKey

InChI 1.03PCVMXQPADBQRFE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one
OpenEye OEToolkits 1.7.66-(dimethylamino)-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one

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PDB entries

Showing all 1 items

PDB-4rfz:
Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]isoquinolin-1-one

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