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- ChemComp-S6T: pretilachlor -

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Basic information

EntryDatabase: PDB chemical components / ID: S6T
NameName: pretilachlor
Synonyms: 2-chloranyl-~{N}-(2,6-diethylphenyl)-~{N}-(2-propoxyethyl)ethanamide; 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide

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Chemical information

Composition
Formula: C17H26ClNO2 / Number of atoms: 47 / Formula weight: 311.847 / Formal charge: 0
Others

7axf

Type: non-polymer / PDB classification: HETAIN / Three letter code: S6T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AXF
History
Create componentNov 10, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC
OpenEye OEToolkits 2.0.7CCCOCCN(c1c(cccc1CC)CC)C(=O)CCl

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SMILES CANONICAL

CACTVS 3.385CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC
OpenEye OEToolkits 2.0.7CCCOCCN(c1c(cccc1CC)CC)C(=O)CCl

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InChI

InChI 1.03InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3

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InChIKey

InChI 1.03YLPGTOIOYRQOHV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7axf:
Crystal structure of the hPXR-LBD in complex with pretilachlor

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