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- ChemComp-24D: N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 24D
NameName: N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
Synonyms: 4-(Pyrimidin-2-yloxy)-piperidine-1-carboxylic acid 2,4-dichloro-benzylamide

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Chemical information

Composition
Formula: C17H18Cl2N4O2 / Number of atoms: 43 / Formula weight: 381.256 / Formal charge: 0
Others

3koo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 24D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KOO
History
Create componentNov 20, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 3.352Clc1ccc(CNC(=O)N2CCC(CC2)Oc3ncccn3)c(Cl)c1
OpenEye OEToolkits 1.7.0c1cnc(nc1)OC2CCN(CC2)C(=O)NCc3ccc(cc3Cl)Cl

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SMILES CANONICAL

CACTVS 3.352Clc1ccc(CNC(=O)N2CCC(CC2)Oc3ncccn3)c(Cl)c1
OpenEye OEToolkits 1.7.0c1cnc(nc1)OC2CCN(CC2)C(=O)NCc3ccc(cc3Cl)Cl

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InChI

InChI 1.03InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)

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InChIKey

InChI 1.03UZEPPAOAIDTLTK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3koo:
Crystal Structure of soluble epoxide Hydrolase

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