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- ChemComp-N0L: 2-chloranyl-N-[3-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylp... -

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Basic information

EntryDatabase: PDB chemical components / ID: N0L
NameName: 2-chloranyl-N-[3-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]propyl]ethanamide

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Chemical information

Composition
Formula: C22H31Cl2N3O3 / Number of atoms: 61 / Formula weight: 456.406 / Formal charge: 0
Others

8aoy

Type: non-polymer / PDB classification: HETAIN / Three letter code: N0L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AOY
History
Create componentAug 10, 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 3.385ClCC(=O)NCCCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC(CC3)CCCNC(=O)CCl)Cl

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SMILES CANONICAL

CACTVS 3.385ClCC(=O)NCCCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC(CC3)CCCNC(=O)CCl)Cl

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InChI

InChI 1.06InChI=1S/C22H31Cl2N3O3/c23-16-20(28)25-11-1-2-17-7-12-27(13-8-17)21(29)22(9-14-30-15-10-22)26-19-5-3-18(24)4-6-19/h3-6,17,26H,1-2,7-16H2,(H,25,28)

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InChIKey

InChI 1.06YDOPFLYDYZIKJH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8aoy:
Small molecule stabilizer for ERalpha and 14-3-3 (1075478)

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