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Yorodumi- ChemComp-76S: 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-tr... -
+Open data
-Basic information
Entry | Database: PDB chemical components / ID: 76S |
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Name | Name: Synonyms: 4'-fluoro-4,5-dihydroxy-N-{2-[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl}[1,1'-biphenyl]-3-carboxamide |
-Chemical information
Composition | Formula: C22H18FN5O3 / Number of atoms: 49 / Formula weight: 419.408 / Formal charge: 0 | ||||||
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Others | Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 76S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5P93 | ||||||
History |
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External links | UniChem / PubChem / ChemSpider / Wikipedia search / Google search |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Details
-SMILES
ACDLabs 12.01 | CACTVS 3.385 | OpenEye OEToolkits 2.0.6 | |
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-SMILES CANONICAL
CACTVS 3.385 | OpenEye OEToolkits 2.0.6 | |
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-InChI
InChI 1.03 |
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-InChIKey
InChI 1.03 |
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-SYSTEMATIC NAME
ACDLabs 12.01 | OpenEye OEToolkits 2.0.6 | |
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-PDB entries
Showing all 1 items
PDB-5p93:
humanized rat catechol O-methyltransferase in complex with single conformation of 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide at 1.24A