+Open data
-Basic information
Entry | Database: PDB chemical components / ID: BQ1 | ||||
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Name | Name: Wikipedia | Wikipedia - Bedaquiline: |
Bedaquiline, sold under the brand name Sirturo, is a medication used to treat active tuberculosis. Specifically, it is used to treat multi-drug-resistant tuberculosis (MDR-TB) along with other medications for tuberculosis... Comment | medication, antibiotic*YM | |
-Chemical information
Composition | Formula: C32H31BrN2O2 / Number of atoms: 68 / Formula weight: 555.505 / Formal charge: 0 | ||||
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Others | Type: non-polymer / PDB classification: HETAIN / Three letter code: BQ1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4V1F | ||||
History |
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External links | UniChem / BindingDB / Brenda / ChEBI / ChEMBL / DailyMed / DrugBank / GtoPharmacology / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 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
ACDLabs 12.01 | (OpenEye OEToolkits 1.7.6 | ( | |
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-PDB entries
Showing all 6 items
PDB-4v1f:
Crystal structure of a mycobacterial ATP synthase rotor ring in complex with Bedaquiline
PDB-7jg8:
Cryo-EM structure of bedaquiline-saturated Mycobacterium smegmatis ATP synthase rotational state 1 (backbone model)
PDB-7jg9:
Cryo-EM structure of bedaquiline-saturated mycobacterium smegmatis ATP synthase rotational state 2 (backbone model)
PDB-7jga:
Cryo-EM structure of bedaquiline-saturated Mycobacterium smegmatis ATP synthase rotational state 3
PDB-7jgc:
Cryo-EM structure of bedaquiline-saturated Mycobacterium smegmatis ATP synthase FO region
PDB-7njv:
Mycobacterium smegmatis ATP synthase Fo combined class 2