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- ChemComp-6SQ: 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone -

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Basic information

EntryDatabase: PDB chemical components / ID: 6SQ
NameName: 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone

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Chemical information

Composition
Formula: C20H20ClNO2 / Number of atoms: 44 / Formula weight: 341.831 / Formal charge: 0
Others

5kgt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6SQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KGT
History
Create componentJun 15, 2016
Initial releaseJun 14, 2017
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.5CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.5CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cccc(c3)Cl

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InChI

InChI 1.03InChI=1S/C20H20ClNO2/c1-14(23)15-5-7-19(8-6-15)22-11-9-16(10-12-22)20(24)17-3-2-4-18(21)13-17/h2-8,13,16H,9-12H2,1H3

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InChIKey

InChI 1.03LWMBRHVWMVSCBD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.51-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone

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PDB entries

Showing all 1 items

PDB-5kgt:
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone

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