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- ChemComp-EIE: ethyl 8-[(azanylidene-$l^{4}-azanylidene)amino]-5-methyl-6-oxidan... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: EIE
NameName: ethyl 8-[(azanylidene-$l^{4}-azanylidene)amino]-5-methyl-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Commentantagonist*YM

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Chemical information

Composition
Formula: C15H14N6O3 / Number of atoms: 38 / Formula weight: 326.31 / Formal charge: 0
Others

7qne

Type: non-polymer / PDB classification: HETAIN / Three letter code: EIE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QNE
History
Create componentJan 5, 2022
Initial releaseApr 13, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / GtoPharmacology / HMDB / 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

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

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3

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InChIKey

InChI 1.06CFSOJZTUTOQNIA-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7qne:
Cryo-EM structure of human full-length synaptic alpha1beta3gamma2 GABA(A)R in complex with Ro15-4513 and megabody Mb38

PDB-8bhb:
GABA-A receptor a5 homomer - a5V3 - RO154513

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