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- ChemComp-724: (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: 724
NameName: (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)methyl]-5-methylimidazolidine-2,4-dione
Synonyms: 5-[(1,3-DIHYDRO-5-METHOXY-3-OXO-2H-INDAZOL-2-YL)METHYL]-5-METHYL-2,4-IMIDAZOLIDINEDIONE

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Chemical information

Composition
Formula: C13H14N4O4 / Number of atoms: 35 / Formula weight: 290.275 / Formal charge: 0
Others

3l0v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 724 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L0V
History
Create componentDec 14, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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(C)NC(=O)NC3=O)C(=O)c2c1
OpenEye OEToolkits 1.7.0CC1(C(=O)NC(=O)N1)CN2C(=O)c3cc(ccc3N2)OC

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SMILES CANONICAL

CACTVS 3.352COc1ccc2NN(C[C@@]3(C)NC(=O)NC3=O)C(=O)c2c1
OpenEye OEToolkits 1.7.0C[C@]1(C(=O)NC(=O)N1)CN2C(=O)c3cc(ccc3N2)OC

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InChI

InChI 1.03InChI=1S/C13H14N4O4/c1-13(11(19)14-12(20)15-13)6-17-10(18)8-5-7(21-2)3-4-9(8)16-17/h3-5,16H,6H2,1-2H3,(H2,14,15,19,20)/t13-/m1/s1

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InChIKey

InChI 1.03PIEMRKVLYXWKFP-CYBMUJFWSA-N

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PDB entries

Showing all 1 items

PDB-3l0v:
Crystal structure of catalytic domain of TACE with the first hydantoin inhibitor occupying the S1' pocket

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