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- ChemComp-2DD: 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID 4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2DD
NameName: 3-(5-chloro-2,4-dihydroxy-phenyl)-1H-pyrazole-4-carboxylic acid 4-sulfamoyl-benzylamide
Synonyms: N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE

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Chemical information

Composition
Formula: C17H15ClN4O5S / Number of atoms: 43 / Formula weight: 422.843 / Formal charge: 0
Others

2byi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2DD / Model coordinates PDB-ID: 2BYI
History
Create componentAug 2, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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

ACDLabs 10.04O=S(=O)(N)c1ccc(cc1)CNC(=O)c3cnnc3c2c(O)cc(O)c(Cl)c2
CACTVS 3.341N[S](=O)(=O)c1ccc(CNC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CNC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1ccc(CNC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CNC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)

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InChIKey

InChI 1.03OOHYJGNSESWEFT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-(5-chloro-2,4-dihydroxyphenyl)-N-(4-sulfamoylbenzyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.5.03-(5-chloro-2,4-dihydroxy-phenyl)-N-[(4-sulfamoylphenyl)methyl]-2H-pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

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

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