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- ChemComp-BFZ: 7-BROMO-1-[2-(DIETHYLAMINO)ETHYL]-5-(2-FLUOROPHENYL)-1,3-DIHYDRO-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BFZ
NameName: 7-bromo-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
Synonyms: BROMOFLURAZEPAM

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Chemical information

Composition
Formula: C21H23BrFN3O / Number of atoms: 50 / Formula weight: 432.329 / Formal charge: 0
Others

4a98

Type: non-polymer / PDB classification: HETAIN / Three letter code: BFZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4A98
History
Create componentNov 24, 2011
Initial releaseOct 12, 2012
Other modificationApr 30, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01Fc3ccccc3C2=NCC(=O)N(c1c2cc(Br)cc1)CCN(CC)CC
CACTVS 3.370CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Br)ccc13
OpenEye OEToolkits 1.7.6CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Br

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SMILES CANONICAL

CACTVS 3.370CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Br)ccc13
OpenEye OEToolkits 1.7.6CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Br

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InChI

InChI 1.03InChI=1S/C21H23BrFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3

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InChIKey

InChI 1.03FRXOAXNCRZNTCO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-bromo-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
OpenEye OEToolkits 1.7.67-bromanyl-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

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PDB entries

Showing all 1 items

PDB-4a98:
X-ray structure of a pentameric ligand gated ion channel from Erwinia chrysanthemi (ELIC) in complex with bromoflurazepam

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