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- ChemComp-WE9: 8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: WE9
NameName: 8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine

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Chemical information

Composition
Formula: C18H19ClN4O / Number of atoms: 43 / Formula weight: 342.823 / Formal charge: 0
Others

8e9y

Type: non-polymer / PDB classification: HETAIN / Three letter code: WE9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8E9Y
History
Create componentSep 2, 2022
Initial releaseNov 30, 2022
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / 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

ACDLabs 12.01Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CC[N+]([O-])(C)CC1
CACTVS 3.385C[N+]1([O-])CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
OpenEye OEToolkits 2.0.7C[N+]1(CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl)[O-]

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SMILES CANONICAL

CACTVS 3.385C[N+]1([O-])CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
OpenEye OEToolkits 2.0.7C[N+]1(CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl)[O-]

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InChI

InChI 1.06InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3

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InChIKey

InChI 1.06OGUCZBIQSYYWEF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
OpenEye OEToolkits 2.0.73-chloranyl-6-(4-methyl-4-oxidanidyl-piperazin-4-ium-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine

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PDB entries

Showing all 1 items

PDB-8e9y:
CryoEM structure of miniGq-coupled hM3Dq in complex with CNO

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