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- ChemComp-O3O: 2-chloranyl-~{N}-[2-[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]c... -

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Basic information

EntryDatabase: PDB chemical components / ID: O3O
NameName: 2-chloranyl-~{N}-[2-[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide

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Chemical information

Composition
Formula: C21H30Cl2N4O2 / Number of atoms: 59 / Formula weight: 441.395 / Formal charge: 0
Others

8au2

Type: non-polymer / PDB classification: HETAIN / Three letter code: O3O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AU2
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)NCCC1CCN(CC1)C(=O)C2(CCNCC2)Nc3ccc(Cl)cc3
OpenEye OEToolkits 3.1.0.0c1cc(ccc1NC2(CCNCC2)C(=O)N3CCC(CC3)CCNC(=O)CCl)Cl

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SMILES CANONICAL

CACTVS 3.385ClCC(=O)NCCC1CCN(CC1)C(=O)C2(CCNCC2)Nc3ccc(Cl)cc3
OpenEye OEToolkits 3.1.0.0c1cc(ccc1NC2(CCNCC2)C(=O)N3CCC(CC3)CCNC(=O)CCl)Cl

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InChI

InChI 1.06InChI=1S/C21H30Cl2N4O2/c22-15-19(28)25-10-5-16-6-13-27(14-7-16)20(29)21(8-11-24-12-9-21)26-18-3-1-17(23)2-4-18/h1-4,16,24,26H,5-15H2,(H,25,28)

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InChIKey

InChI 1.06WTZAOHLMAJAECI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8au2:
Small molecular stabilizer for ERalpha and 14-3-3 (1080293)

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