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- ChemComp-RCP: (3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)-1,4'-BIPIP... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: RCP
NameName: (3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

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Chemical information

Composition
Formula: C30H35N3O3 / Number of atoms: 71 / Formula weight: 485.617 / Formal charge: 0
Others

1w2x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RCP / Ideal coordinates details: OpenEye OEToolkits / Model coordinates PDB-ID: 1W2X
History
Create componentJul 9, 2004
Modify descriptorJun 4, 2011
Modify model coordinates codeOct 4, 2011
Other modificationOct 4, 2011
External linksUniChem / ChemSpider / 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(N1CCOCC1)C6CCCN(C5CCN(C(=O)c4c2ccccc2cc3ccccc34)CC5)C6
CACTVS 3.341O=C([CH]1CCCN(C1)C2CCN(CC2)C(=O)c3c4ccccc4cc5ccccc35)N6CCOCC6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc3ccccc3c2C(=O)N4CCC(CC4)N5CCCC(C5)C(=O)N6CCOCC6

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SMILES CANONICAL

CACTVS 3.341O=C([C@@H]1CCCN(C1)C2CCN(CC2)C(=O)c3c4ccccc4cc5ccccc35)N6CCOCC6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cc3ccccc3c2C(=O)N4CCC(CC4)[N@]5CCC[C@H](C5)C(=O)N6CCOCC6

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InChI

InChI 1.03InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1

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InChIKey

InChI 1.03LDQKDRLEMKIYMC-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-1'-(anthracen-9-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine
OpenEye OEToolkits 1.5.0[(1S,3R)-1-(1-anthracen-9-ylcarbonylpiperidin-4-yl)piperidin-3-yl]-morpholin-4-yl-methanone

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PDB entries

Showing all 3 items

PDB-1w2x:
Crystal structure of the carboxyltransferase domain of acetyl- coenzyme A carboxylase in complex with CP-640186

PDB-3ff6:
Human ACC2 CT domain with CP-640186

PDB-3tv5:
Crystal Structure of the humanized carboxyltransferase domain of yeast Acetyl-coA caroxylase in complex with compound 1

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