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- ChemComp-727: (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 727
NameName: (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-phenylimidazolidine-2,4-dione

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Chemical information

Composition
Formula: C18H16N4O4 / Number of atoms: 42 / Formula weight: 352.344 / Formal charge: 0
Others

3le9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 727 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LE9
History
Create componentJan 15, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 3.352COc1ccc2NN(C[C]3(NC(=O)NC3=O)c4ccccc4)C(=O)c2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)C(=O)N(N2)CC3(C(=O)NC(=O)N3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.352COc1ccc2NN(C[C@]3(NC(=O)NC3=O)c4ccccc4)C(=O)c2c1
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)C(=O)N(N2)C[C@@]3(C(=O)NC(=O)N3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C18H16N4O4/c1-26-12-7-8-14-13(9-12)15(23)22(21-14)10-18(11-5-3-2-4-6-11)16(24)19-17(25)20-18/h2-9,21H,10H2,1H3,(H2,19,20,24,25)/t18-/m0/s1

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InChIKey

InChI 1.03OXEVTLWXFDHNQD-SFHVURJKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(5R)-5-[(5-methoxy-3-oxo-1H-indazol-2-yl)methyl]-5-phenyl-imidazolidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-3le9:
Crystal structure of the catalytic domain of TACE with Indazolinone-phenyl-hydantoin inhibitor

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