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- ChemComp-MVO: 2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpip... -

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Basic information

EntryDatabase: PDB chemical components / ID: MVO
NameName: 2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]oxan-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

8alw

Type: non-polymer / PDB classification: HETAIN / Three letter code: MVO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ALW
History
Create componentAug 4, 2022
Modify leaving atom flagAug 16, 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 3.385ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

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SMILES CANONICAL

CACTVS 3.385ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

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InChI

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

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InChIKey

InChI 1.06HNNWDZMOTDNJQF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8alw:
Small molecular stabilizer for ERalpha and 14-3-3 (1075310)

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