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- ChemComp-FYP: ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]b... -

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Basic information

EntryDatabase: PDB chemical components / ID: FYP
NameName: ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Synonyms: Flumazenil
Commentantagonist*YM

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Chemical information

Composition
Formula: C15H14FN3O3 / Number of atoms: 36 / Formula weight: 303.288 / Formal charge: 0
Others

6d6u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FYP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D6U
History
Create componentApr 25, 2018
Initial releaseJun 27, 2018
Modify synonymsJun 23, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CCOC(c3c2CN(C(c1c(ccc(c1)F)n2cn3)=O)C)=O
CACTVS 3.385CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23
OpenEye OEToolkits 2.0.7CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N(C2)C)F

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23
OpenEye OEToolkits 2.0.7CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N(C2)C)F

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InChI

InChI 1.03InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3

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InChIKey

InChI 1.03OFBIFZUFASYYRE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
OpenEye OEToolkits 2.0.7ethyl 8-fluoranyl-5-methyl-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

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PDB entries

Showing all 4 items

PDB-6d6t:
Human GABA-A receptor alpha1-beta2-gamma2 subtype in complex with GABA and flumazenil, conformation B

PDB-6d6u:
Human GABA-A receptor alpha1-beta2-gamma2 subtype in complex with GABA and flumazenil, conformation A

PDB-6x3u:
Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with GABA plus flumazenil

PDB-8bgi:
GABA-A receptor a5 homomer - a5V1 - Flumazenil

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