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- ChemComp-3G9: 1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 3G9
NameName: 1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone

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Chemical information

Composition
Formula: C19H19ClN2O2 / Number of atoms: 43 / Formula weight: 342.819 / Formal charge: 0
Others

4w1x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3G9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W1X
History
Create componentAug 14, 2014
Modify descriptorSep 5, 2014
Initial releaseFeb 4, 2015
External linksUniChem / ChemSpider / 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(c1cccc(Cl)c1)N3CCN(c2ccc(C(=O)C)cc2)CC3
CACTVS 3.385CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(Cl)c3
OpenEye OEToolkits 1.9.2CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(Cl)c3
OpenEye OEToolkits 1.9.2CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(c3)Cl

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InChI

InChI 1.03InChI=1S/C19H19ClN2O2/c1-14(23)15-5-7-18(8-6-15)21-9-11-22(12-10-21)19(24)16-3-2-4-17(20)13-16/h2-8,13H,9-12H2,1H3

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InChIKey

InChI 1.03RCHDWCNBGCYJNK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone
OpenEye OEToolkits 1.9.21-[4-[4-(3-chlorophenyl)carbonylpiperazin-1-yl]phenyl]ethanone

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PDB entries

Showing all 1 items

PDB-4w1x:
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with 1-(4-(4-(3-chlorobenzoyl)piperazin-1-yl)phenyl)ethanone

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