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- ChemComp-A8F: 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: A8F
NameName: 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one

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Chemical information

Composition
Formula: C19H23ClN2O / Number of atoms: 46 / Formula weight: 330.852 / Formal charge: 0
Others

6iil

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A8F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IIL
History
Create componentOct 19, 2018
Initial releaseDec 12, 2018
External linksUniChem / ChemSpider / ChemicalBook / PubChem / PubChem_TPharma / SureChEMBL / 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(c1c(n(c(c1)C)c2ccc(cc2)Cl)C)CN3CCCCC3
CACTVS 3.385Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCCCC3
OpenEye OEToolkits 2.0.6Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCCCC3

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SMILES CANONICAL

CACTVS 3.385Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCCCC3
OpenEye OEToolkits 2.0.6Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCCCC3

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InChI

InChI 1.03InChI=1S/C19H23ClN2O/c1-14-12-18(19(23)13-21-10-4-3-5-11-21)15(2)22(14)17-8-6-16(20)7-9-17/h6-9,12H,3-5,10-11,13H2,1-2H3

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InChIKey

InChI 1.03VXQIPRWKLACSKZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
OpenEye OEToolkits 2.0.61-[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-piperidin-1-yl-ethanone

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PDB entries

Showing all 1 items

PDB-6iil:
USP14 catalytic domain bind to IU1-47

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