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- ChemComp-3P0: 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiper... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3P0
NameName: 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile

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Chemical information

Composition
Formula: C36H38FN7O3 / Number of atoms: 85 / Formula weight: 635.73 / Formal charge: 0
Others

4rg0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3P0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RG0
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 12.01N#CC(c5cc(F)c6C(=O)N(c1cccc(c1CO)C=2C=C(C(=O)N(C=2)C)Nc4ncc(N3CCN(C)CC3)cc4)CCc6c5)(C)C
CACTVS 3.385CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5CCc6cc(cc(F)c6C5=O)C(C)(C)C#N)c4CO)nc2
OpenEye OEToolkits 1.7.6CC(C)(C#N)c1cc2c(c(c1)F)C(=O)N(CC2)c3cccc(c3CO)C4=CN(C(=O)C(=C4)Nc5ccc(cn5)N6CCN(CC6)C)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5CCc6cc(cc(F)c6C5=O)C(C)(C)C#N)c4CO)nc2
OpenEye OEToolkits 1.7.6CC(C)(C#N)c1cc2c(c(c1)F)C(=O)N(CC2)c3cccc(c3CO)C4=CN(C(=O)C(=C4)Nc5ccc(cn5)N6CCN(CC6)C)C

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InChI

InChI 1.03InChI=1S/C36H38FN7O3/c1-36(2,22-38)25-16-23-10-11-44(35(47)33(23)29(37)18-25)31-7-5-6-27(28(31)21-45)24-17-30(34(46)42(4)20-24)40-32-9-8-26(19-39-32)43-14-12-41(3)13-15-43/h5-9,16-20,45H,10-15,21H2,1-4H3,(H,39,40)

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InChIKey

InChI 1.03AGMLIXLHTZGRPZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
OpenEye OEToolkits 1.7.62-[8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]-1-oxidanylidene-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile

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PDB entries

Showing all 1 items

PDB-4rg0:
Crystal structure of BTK kinase domain complexed with 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile

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