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- ChemComp-8NL: (2-methyl-3-phenyl-phenyl)methyl (1~{S})-3-[(~{E})-2-chloranyl-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8NL
NameName: (2-methyl-3-phenyl-phenyl)methyl (1~{S})-3-[(~{E})-2-chloranyl-3,3,3-tris(fluoranyl)prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylate

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Chemical information

Composition
Formula: C23H22ClF3O2 / Number of atoms: 51 / Formula weight: 422.868 / Formal charge: 0
Others

5y5r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8NL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y5R
History
Create componentAug 11, 2017
Initial releaseAug 15, 2018
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

CACTVS 3.385Cc1c(COC(=O)[CH]2[CH](C=C(Cl)C(F)(F)F)C2(C)C)cccc1c3ccccc3
OpenEye OEToolkits 2.0.6Cc1c(cccc1c2ccccc2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1c(COC(=O)[C@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1c3ccccc3
OpenEye OEToolkits 2.0.6Cc1c(cccc1c2ccccc2)COC(=O)[C@H]3C(C3(C)C)/C=C(\C(F)(F)F)/Cl

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InChI

InChI 1.03InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/t18-,20+/m0/s1

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InChIKey

InChI 1.03OMFRMAHOUUJSGP-AZUAARDMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2-methyl-3-phenyl-phenyl)methyl (1~{S})-3-[(~{E})-2-chloranyl-3,3,3-tris(fluoranyl)prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylate

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PDB entries

Showing all 1 items

PDB-5y5r:
Crystal structure of a novel Pyrethroid Hydrolase PytH with BIF

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