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- ChemComp-B36: 6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline -

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Basic information

EntryDatabase: PDB chemical components / ID: B36
NameName: 6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline
Synonyms: Anthracen-9-yl-[4-(2-methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-methanon

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Chemical information

Composition
Formula: C31H28N2O / Number of atoms: 62 / Formula weight: 444.567 / Formal charge: 0
Others

3h0j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B36 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H0J
History
Create componentApr 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(c3c1ccccc1cc2ccccc23)N6CCC(Cc5cc4ccc(nc4cc5)C)CC6
CACTVS 3.341Cc1ccc2cc(CC3CCN(CC3)C(=O)c4c5ccccc5cc6ccccc46)ccc2n1
OpenEye OEToolkits 1.5.0Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4c5ccccc5cc6c4cccc6

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SMILES CANONICAL

CACTVS 3.341Cc1ccc2cc(CC3CCN(CC3)C(=O)c4c5ccccc5cc6ccccc46)ccc2n1
OpenEye OEToolkits 1.5.0Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4c5ccccc5cc6c4cccc6

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InChI

InChI 1.03InChI=1S/C31H28N2O/c1-21-10-12-26-19-23(11-13-29(26)32-21)18-22-14-16-33(17-15-22)31(34)30-27-8-4-2-6-24(27)20-25-7-3-5-9-28(25)30/h2-13,19-20,22H,14-18H2,1H3

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InChIKey

InChI 1.03FVPWEZQBGAOBRM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline
OpenEye OEToolkits 1.5.0anthracen-9-yl-[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]methanone

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PDB entries

Showing all 2 items

PDB-3h0j:
Crystal structure of the carboxyltransferase domain of acetyl-coenzyme A carboxylase in complex with compound 2

PDB-3tz3:
Crystal Structure of the humanized carboxyltransferase domain of yeast Acetyl-coA caroxylase in complex with compound 2

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