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- ChemComp-B7O: ~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: B7O
NameName: ~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

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Chemical information

Composition
Formula: C26H26N2O4 / Number of atoms: 58 / Formula weight: 430.496 / Formal charge: 0
Others

6j1u

Type: non-polymer / PDB classification: HETAIN / Three letter code: B7O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6J1U
History
Create componentJan 18, 2019
Modify model coordinates codeJun 20, 2019
Modify coordinatesOct 1, 2019
Initial releaseJan 1, 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

CACTVS 3.385CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccc4OCCOc4c3)cc2
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc4c(c3)OCCO4

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccc4OCCOc4c3)cc2
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc4c(c3)OCCO4

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InChI

InChI 1.03InChI=1S/C26H26N2O4/c1-26(2,3)19-7-4-17(5-8-19)24(29)27-20-9-11-21(12-10-20)28-25(30)18-6-13-22-23(16-18)32-15-14-31-22/h4-13,16H,14-15H2,1-3H3,(H,27,29)(H,28,30)

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InChIKey

InChI 1.03DRELUPFLXXDYEO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6j1u:
influenza virus nucleoprotein with a specific inhibitor

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