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- ChemComp-M61: N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: M61
NameName: N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide

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Chemical information

Composition
Formula: C28H32N6O5S / Number of atoms: 72 / Formula weight: 564.656 / Formal charge: 0
Others

3r7o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M61 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R7O
History
Create componentMar 23, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJan 9, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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=C4c1cc(ccc1C=Cc5ncc(c2cn(nc2)C3CCNCC3)cc45)NS(=O)(=O)N(CC6OCCOC6)C
CACTVS 3.370CN(C[CH]1COCCO1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(c5)C6CCNCC6
OpenEye OEToolkits 1.7.6CN(CC1COCCO1)S(=O)(=O)Nc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6

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SMILES CANONICAL

CACTVS 3.370CN(C[C@@H]1COCCO1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(c5)C6CCNCC6
OpenEye OEToolkits 1.7.6CN(C[C@@H]1COCCO1)S(=O)(=O)Nc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6

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InChI

InChI 1.03InChI=1S/C28H32N6O5S/c1-33(17-24-18-38-10-11-39-24)40(36,37)32-22-4-2-19-3-5-27-26(28(35)25(19)13-22)12-20(14-30-27)21-15-31-34(16-21)23-6-8-29-9-7-23/h2-5,12-16,23-24,29,32H,6-11,17-18H2,1H3/t24-/m1/s1

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InChIKey

InChI 1.03IVWIPVHBADPMSP-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide
OpenEye OEToolkits 1.7.69-[[[(2R)-1,4-dioxan-2-yl]methyl-methyl-sulfamoyl]amino]-11-oxidanylidene-2-(1-piperidin-4-ylpyrazol-4-yl)benzo[4,5]cyclohepta[1,2-b]pyridine

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PDB entries

Showing all 1 items

PDB-3r7o:
Structure of dually phosphorylated c-MET receptor kinase in complex with an MK-2461 analog

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