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- ChemComp-N1R: 2-chloranyl-N-[3-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]pi... -

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Basic information

EntryDatabase: PDB chemical components / ID: N1R
NameName: 2-chloranyl-N-[3-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]propyl]ethanamide

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Chemical information

Composition
Formula: C20H28Cl2N2O3 / Number of atoms: 55 / Formula weight: 415.354 / Formal charge: 0
Others

8anf

Type: non-polymer / PDB classification: HETAIN / Three letter code: N1R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ANF
History
Create componentAug 11, 2022
Modify leaving atom flagAug 17, 2022
Initial releaseSep 20, 2023
Modify descriptorSep 23, 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(CCCNC(=O)CCl)CC2
OpenEye OEToolkits 2.0.7CC(C)(C(=O)N1CCC(CC1)CCCNC(=O)CCl)Oc2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CCCNC(=O)CCl)CC2
OpenEye OEToolkits 2.0.7CC(C)(C(=O)N1CCC(CC1)CCCNC(=O)CCl)Oc2ccc(cc2)Cl

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InChI

InChI 1.06InChI=1S/C20H28Cl2N2O3/c1-20(2,27-17-7-5-16(22)6-8-17)19(26)24-12-9-15(10-13-24)4-3-11-23-18(25)14-21/h5-8,15H,3-4,9-14H2,1-2H3,(H,23,25)

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InChIKey

InChI 1.06DKMHFOFPXSXLSB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8anf:
Small molecule stabilizer for ERalpha and 14-3-3 (1074359)

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