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- ChemComp-YNL: (5M)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: YNL
NameName: (5M)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one

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Chemical information

Composition
Formula: C17H15ClFN3O / Number of atoms: 38 / Formula weight: 331.772 / Formal charge: 0
Others

8g4o

Type: non-polymer / PDB classification: HETAIN / Three letter code: YNL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G4O
History
Create componentFeb 13, 2023
Initial releaseSep 20, 2023
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 12.01Fc1ccccc1C1=NCC(=O)N(CCN)c2ccc(Cl)cc21
CACTVS 3.385NCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCN)F

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SMILES CANONICAL

CACTVS 3.385NCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCN)F

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InChI

InChI 1.06InChI=1S/C17H15ClFN3O/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21-10-16(23)22(15)8-7-20/h1-6,9H,7-8,10,20H2

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InChIKey

InChI 1.06MVAUDJDXZPBWOW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5M)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
OpenEye OEToolkits 2.0.71-(2-azanylethyl)-7-chloranyl-5-(2-fluorophenyl)-3~{H}-1,4-benzodiazepin-2-one

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PDB entries

Showing all 1 items

PDB-8g4o:
Native GABA-A receptor from the mouse brain, alpha1-beta2-gamma2 subtype, in complex with didesethylflurazepam and endogenous GABA

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