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- ChemComp-NQS: 2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: NQS
NameName: 2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione

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Chemical information

Composition
Formula: C12H10O3S / Number of atoms: 26 / Formula weight: 234.271 / Formal charge: 0
Others

4pe0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NQS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PE0
History
Create componentApr 24, 2014
Modify descriptorSep 5, 2014
Initial releaseNov 5, 2014
Other modificationJun 27, 2020
External linksUniChem / ChemSpider / ChEMBL / CompTox / 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 12.01O=C2c1c(cccc1)C(=O)C(SCCO)=C2
CACTVS 3.385OCCSC1=CC(=O)c2ccccc2C1=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)C=C(C2=O)SCCO

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SMILES CANONICAL

CACTVS 3.385OCCSC1=CC(=O)c2ccccc2C1=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)C=C(C2=O)SCCO

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InChI

InChI 1.03InChI=1S/C12H10O3S/c13-5-6-16-11-7-10(14)8-3-1-2-4-9(8)12(11)15/h1-4,7,13H,5-6H2

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InChIKey

InChI 1.03IBLOZMPODBITIK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione
OpenEye OEToolkits 1.9.22-(2-hydroxyethylsulfanyl)naphthalene-1,4-dione

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PDB entries

Showing all 1 items

PDB-4pe0:
Crystal Structure of Calcium-loaded S100B bound to SBi4434

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