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- ChemComp-645: [1-TERT-BUTYL-3-(2,4-DICHLOROPHENYL)-5-HYDROXY-1H-PYRAZOL-4-YL][2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 645
NameName: [1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-1H-pyrazol-4-yl][2-chloro-4-(methylsulfonyl)phenyl]methanone

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Chemical information

Composition
Formula: C21H19Cl3N2O4S / Number of atoms: 50 / Formula weight: 501.811 / Formal charge: 0
Others

1tg5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 645 / Model coordinates PDB-ID: 1TG5
History
Create componentJul 22, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / Nikkaji / 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)(c1ccc(c(Cl)c1)C(=O)c3c(O)n(nc3c2c(Cl)cc(Cl)cc2)C(C)(C)C)C
CACTVS 3.341CC(C)(C)n1nc(c2ccc(Cl)cc2Cl)c(c1O)C(=O)c3ccc(cc3Cl)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)n1c(c(c(n1)c2ccc(cc2Cl)Cl)C(=O)c3ccc(cc3Cl)S(=O)(=O)C)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)n1nc(c2ccc(Cl)cc2Cl)c(c1O)C(=O)c3ccc(cc3Cl)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CC(C)(C)n1c(c(c(n1)c2ccc(cc2Cl)Cl)C(=O)c3ccc(cc3Cl)S(=O)(=O)C)O

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InChI

InChI 1.03InChI=1S/C21H19Cl3N2O4S/c1-21(2,3)26-20(28)17(18(25-26)13-7-5-11(22)9-15(13)23)19(27)14-8-6-12(10-16(14)24)31(4,29)30/h5-10,28H,1-4H3

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InChIKey

InChI 1.03HVZVWLVEDDWLOA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-1H-pyrazol-4-yl][2-chloro-4-(methylsulfonyl)phenyl]methanone
OpenEye OEToolkits 1.5.0[1-tert-butyl-3-(2,4-dichlorophenyl)-5-hydroxy-pyrazol-4-yl]-(2-chloro-4-methylsulfonyl-phenyl)methanone

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PDB entries

Showing all 1 items

PDB-1tg5:
Crystal structures of plant 4-hydroxyphenylpyruvate dioxygenases complexed with DAS645

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