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- ChemComp-7JB: ~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 7JB
NameName: ~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide

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Chemical information

Composition
Formula: C18H17NO4S / Number of atoms: 41 / Formula weight: 343.397 / Formal charge: 0
Others

5m9i
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M9I
History
Create componentNov 2, 2016
Initial releaseNov 14, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / 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)(C)N[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
OpenEye OEToolkits 2.0.6CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c3ccccc3C2=O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)N[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
OpenEye OEToolkits 2.0.6CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c3ccccc3C2=O

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InChI

InChI 1.03InChI=1S/C18H17NO4S/c1-18(2,3)19-24(22,23)11-8-9-14-15(10-11)17(21)13-7-5-4-6-12(13)16(14)20/h4-10,19H,1-3H3

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InChIKey

InChI 1.03LWNJBYGFPRLQHH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-6hmm:
POLYADPRIBOSYL GLYCOHYDROLASE IN COMPLEX WITH PDD00013907

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