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- ChemComp-MRF: 2-chloranyl-~{N}-[[1-[4-(4-chloranylphenoxy)piperidin-4-yl]carbon... -

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Basic information

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

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Chemical information

Composition
Formula: C20H27Cl2N3O3 / Number of atoms: 55 / Formula weight: 428.353 / Formal charge: 0
Others

8am7

Type: non-polymer / PDB classification: HETAIN / Three letter code: MRF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AM7
History
Create componentAug 4, 2022
Modify leaving atom flagAug 26, 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 3.385ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCNCC2)Oc3ccc(Cl)cc3
OpenEye OEToolkits 3.1.0.0c1cc(ccc1OC2(CCNCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

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SMILES CANONICAL

CACTVS 3.385ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCNCC2)Oc3ccc(Cl)cc3
OpenEye OEToolkits 3.1.0.0c1cc(ccc1OC2(CCNCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

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InChI

InChI 1.06InChI=1S/C20H27Cl2N3O3/c21-13-18(26)24-14-15-5-11-25(12-6-15)19(27)20(7-9-23-10-8-20)28-17-3-1-16(22)2-4-17/h1-4,15,23H,5-14H2,(H,24,26)

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InChIKey

InChI 1.06XLXIHGVMOSYPHT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8am7:
Small molecular stabilizer for ERalpha and 14-3-3 (1076397)

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