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- ChemComp-16J: [4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 16J
NameName: [4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone

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Chemical information

Composition
Formula: C15H20ClN3O2 / Number of atoms: 41 / Formula weight: 309.791 / Formal charge: 0
Others

4hmn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 16J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HMN
History
Create componentOct 19, 2012
Initial releaseNov 13, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(N2CCN(c1ccc(Cl)cc1)CC2)N3CCOCC3
CACTVS 3.370Clc1ccc(cc1)N2CCN(CC2)C(=O)N3CCOCC3
OpenEye OEToolkits 1.7.6c1cc(ccc1N2CCN(CC2)C(=O)N3CCOCC3)Cl

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SMILES CANONICAL

CACTVS 3.370Clc1ccc(cc1)N2CCN(CC2)C(=O)N3CCOCC3
OpenEye OEToolkits 1.7.6c1cc(ccc1N2CCN(CC2)C(=O)N3CCOCC3)Cl

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InChI

InChI 1.03InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2

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InChIKey

InChI 1.03KDSIRFZJOTZBPT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone
OpenEye OEToolkits 1.7.6[4-(4-chlorophenyl)piperazin-1-yl]-morpholin-4-yl-methanone

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PDB entries

Showing all 1 items

PDB-4hmn:
Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (4-(4-Chlorophenyl)piperazin-1-yl)(morpholino)methanone (24)

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