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- ChemComp-NQ0: 2-chloranyl-N-[[1-[1-[(4-chlorophenyl)amino]cyclopropyl]carbonylp... -

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Basic information

EntryDatabase: PDB chemical components / ID: NQ0
NameName: 2-chloranyl-N-[[1-[1-[(4-chlorophenyl)amino]cyclopropyl]carbonylpiperidin-4-yl]methyl]ethanamide

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Chemical information

Composition
Formula: C18H23Cl2N3O2 / Number of atoms: 48 / Formula weight: 384.3 / Formal charge: 0
Others

8arz

Type: non-polymer / PDB classification: HETAIN / Three letter code: NQ0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ARZ
History
Create componentAug 17, 2022
Initial releaseSep 20, 2023
Modify descriptorSep 23, 2023
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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(CC2)Nc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1NC2(CC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

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SMILES CANONICAL

CACTVS 3.385ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC2)Nc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1NC2(CC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

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InChI

InChI 1.06InChI=1S/C18H23Cl2N3O2/c19-11-16(24)21-12-13-5-9-23(10-6-13)17(25)18(7-8-18)22-15-3-1-14(20)2-4-15/h1-4,13,22H,5-12H2,(H,21,24)

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InChIKey

InChI 1.06DHBSEKKUOIXZLH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8arz:
Small molecule stabilizer for ERalpha and 14-3-3 (1076406)

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