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- ChemComp-O2X: ~{N}-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: O2X
NameName: ~{N}-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide

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Chemical information

Composition
Formula: C23H31Cl2N3O3 / Number of atoms: 62 / Formula weight: 468.417 / Formal charge: 0
Others

8auy

Type: non-polymer / PDB classification: HETAIN / Three letter code: O2X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AUY
History
Create componentAug 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)N1CCC2(CC1)CC(CNC(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C2
OpenEye OEToolkits 3.1.0.0c1cc(ccc1NC2(CCOCC2)C(=O)NCC3CC4(C3)CCN(CC4)C(=O)CCl)Cl

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SMILES CANONICAL

CACTVS 3.385ClCC(=O)N1CCC2(CC1)CC(CNC(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C2
OpenEye OEToolkits 3.1.0.0c1cc(ccc1NC2(CCOCC2)C(=O)NCC3CC4(C3)CCN(CC4)C(=O)CCl)Cl

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InChI

InChI 1.06InChI=1S/C23H31Cl2N3O3/c24-15-20(29)28-9-5-22(6-10-28)13-17(14-22)16-26-21(30)23(7-11-31-12-8-23)27-19-3-1-18(25)2-4-19/h1-4,17,27H,5-16H2,(H,26,30)

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InChIKey

InChI 1.06KPSDEBOPURTRLW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8auy:
Small molecule stabilizer for ERalpha and 14-3-3 (1080298)

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