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- ChemComp-76Z: 10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 76Z
NameName: 10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

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Chemical information

Composition
Formula: C17H17N3O3 / Number of atoms: 40 / Formula weight: 311.335 / Formal charge: 0
Others

5t8o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 76Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T8O
History
Create componentSep 8, 2016
Initial releaseJan 11, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O
OpenEye OEToolkits 2.0.5CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O
OpenEye OEToolkits 2.0.5CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N)O

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InChI

InChI 1.03InChI=1S/C17H17N3O3/c1-17(2,22)6-5-11-3-4-14-12(9-11)16-19-13(15(18)21)10-20(16)7-8-23-14/h3-4,9-10,22H,7-8H2,1-2H3,(H2,18,21)

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InChIKey

InChI 1.03CMHKURIYUXPNNR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.510-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5t8o:
Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to Imidazobenzoxepin Compound 3

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