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- ChemComp-2D4: N-[4-HYDROXY-3-(2-HYDROXYNAPHTHALEN-1-YL)PHENYL]THIOPHENE-2-SULFO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2D4
NameName: N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide

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Chemical information

Composition
Formula: C20H15NO4S2 / Number of atoms: 42 / Formula weight: 397.467 / Formal charge: 0
Others

2ye9

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2D4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YE9
History
Create componentMar 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / 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=S(=O)(Nc3cc(c2c1ccccc1ccc2O)c(O)cc3)c4sccc4
CACTVS 3.370Oc1ccc(N[S](=O)(=O)c2sccc2)cc1c3c(O)ccc4ccccc34
OpenEye OEToolkits 1.7.0c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cccs4)O

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SMILES CANONICAL

CACTVS 3.370Oc1ccc(N[S](=O)(=O)c2sccc2)cc1c3c(O)ccc4ccccc34
OpenEye OEToolkits 1.7.0c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cccs4)O

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InChI

InChI 1.03InChI=1S/C20H15NO4S2/c22-17-10-8-14(21-27(24,25)19-6-3-11-26-19)12-16(17)20-15-5-2-1-4-13(15)7-9-18(20)23/h1-12,21-23H

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InChIKey

InChI 1.03NYXDSXZBPWSAFA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide
OpenEye OEToolkits 1.7.0N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-2ye9:
HSP90 inhibitors and drugs from fragment and virtual screening

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