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- ChemComp-O4I: 2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: O4I
NameName: 2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide

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Chemical information

Composition
Formula: C18H24Cl2N2O3 / Number of atoms: 49 / Formula weight: 387.301 / Formal charge: 0
Others

8av7

Type: non-polymer / PDB classification: HETAIN / Three letter code: O4I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AV7
History
Create componentAug 26, 2022
Modify leaving atom flagAug 30, 2022
Initial releaseSep 20, 2023
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 3.385CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=O)CCl
OpenEye OEToolkits 3.1.0.0CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)Oc2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=O)CCl
OpenEye OEToolkits 3.1.0.0CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)Oc2ccc(cc2)Cl

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InChI

InChI 1.06InChI=1S/C18H24Cl2N2O3/c1-18(2,25-15-5-3-14(20)4-6-15)17(24)22-9-7-13(8-10-22)12-21-16(23)11-19/h3-6,13H,7-12H2,1-2H3,(H,21,23)

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InChIKey

InChI 1.06TYZFHNCWUHVJGN-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-8av7:
Small molecular stabilizer for ERalpha and 14-3-3 (1074202 - non covalent)

PDB-8awg:
small molecule stabilizer for ERalpha and 14-3-3 (1074202)

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