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Yorodumi- ChemComp-H1B: N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[... -
+Open data
-Basic information
Entry | Database: PDB chemical components / ID: H1B |
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Name | Name: |
-Chemical information
Composition | Formula: C22H22F3N3O3S2 / Number of atoms: 55 / Formula weight: 497.554 / Formal charge: 0 | ||||
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Others | Type: non-polymer / PDB classification: HETAIN / Three letter code: H1B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UIW | ||||
History |
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External links | UniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Details
-SMILES
CACTVS 3.385 | OpenEye OEToolkits 1.7.6 | |
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-SMILES CANONICAL
CACTVS 3.385 | OpenEye OEToolkits 1.7.6 | |
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-InChI
InChI 1.03 |
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-InChIKey
InChI 1.03 |
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-SYSTEMATIC NAME
OpenEye OEToolkits 1.7.6 |
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-PDB entries
Showing all 3 items
PDB-4uiw:
BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-dioxo-1-thian-4-yl)-5-ethyl-4- oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2- carboximidamide
PDB-6v17:
Crystal structure of the bromodomain of human BRD7 bound to I-BRD9
PDB-6v1b:
Crystal structure of the bromodomain of human BRD9 bound to I-BRD9