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Yorodumi- ChemComp-542: N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)... -
+Open data
-Basic information
Entry | Database: PDB chemical components / ID: 542 |
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Name | Name: |
-Chemical information
Composition | Formula: C26H25FN6O6 / Number of atoms: 64 / Formula weight: 536.512 / Formal charge: 0 | ||||||
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Others | Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 542 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HVH | ||||||
History |
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External links | UniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Details
-SMILES
ACDLabs 10.04 | CACTVS 3.341 | OpenEye OEToolkits 1.5.0 | |
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-SMILES CANONICAL
CACTVS 3.341 | OpenEye OEToolkits 1.5.0 | |
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-InChI
InChI 1.03 |
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-InChIKey
InChI 1.03 |
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-SYSTEMATIC NAME
ACDLabs 10.04 | OpenEye OEToolkits 1.5.0 | |
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-PDB entries
Showing all 2 items
PDB-3hvh:
Rat catechol O-methyltransferase in complex with a catechol-type, N6-methyladenine-containing bisubstrate inhibitor
PDB-5lqc:
Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide