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- ChemComp-2D7: N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2D7
NameName: N-(4-acetylphenyl)-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C18H14ClN3O4 / Number of atoms: 40 / Formula weight: 371.774 / Formal charge: 0
Others

2byh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2D7 / Model coordinates PDB-ID: 2BYH
History
Create componentAug 2, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / 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 10.04O=C(c1ccc(cc1)NC(=O)c3cnnc3c2c(O)cc(O)c(Cl)c2)C
CACTVS 3.341CC(=O)c1ccc(NC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1
OpenEye OEToolkits 1.5.0CC(=O)c1ccc(cc1)NC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl

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SMILES CANONICAL

CACTVS 3.341CC(=O)c1ccc(NC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1
OpenEye OEToolkits 1.5.0CC(=O)c1ccc(cc1)NC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl

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InChI

InChI 1.03InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)

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InChIKey

InChI 1.03BTTFXKUTBNGQTP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-acetylphenyl)-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.5.03-(5-chloro-2,4-dihydroxy-phenyl)-N-(4-ethanoylphenyl)-2H-pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-2byh:
3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as Inhibitors of the Hsp90 Molecular Chaperone

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