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- ChemComp-AB4: 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENYL]BENZENES... -

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Basic information

EntryDatabase: PDB chemical components / ID: AB4
NameName: 2,5-dichloro-N-[4-hydroxy-3-(2-hydroxy-1-naphthyl)phenyl]benzenesulfonamide

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Chemical information

Composition
Formula: C22H15Cl2NO4S / Number of atoms: 45 / Formula weight: 460.33 / Formal charge: 0
Others

2bz5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AB4 / Model coordinates PDB-ID: 2BZ5
History
Create componentAug 11, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=S(=O)(c1cc(Cl)ccc1Cl)Nc4cc(c3c2ccccc2ccc3O)c(O)cc4
CACTVS 3.341Oc1ccc(N[S](=O)(=O)c2cc(Cl)ccc2Cl)cc1c3c(O)ccc4ccccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cc(ccc4Cl)Cl)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(N[S](=O)(=O)c2cc(Cl)ccc2Cl)cc1c3c(O)ccc4ccccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccc(c2c3cc(ccc3O)NS(=O)(=O)c4cc(ccc4Cl)Cl)O

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InChI

InChI 1.03InChI=1S/C22H15Cl2NO4S/c23-14-6-8-18(24)21(11-14)30(28,29)25-15-7-10-19(26)17(12-15)22-16-4-2-1-3-13(16)5-9-20(22)27/h1-12,25-27H

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InChIKey

InChI 1.03KDKVLAFZMJRTEA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,5-dichloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
OpenEye OEToolkits 1.5.02,5-dichloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-2bz5:
Structure-based Discovery of a New Class of Hsp90 Inhibitors

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