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- ChemComp-SB3: 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDI... -

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Basic information

EntryDatabase: PDB chemical components / ID: SB3
NameName: 1,3-diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate

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Chemical information

Composition
Formula: C28H35NO4 / Number of atoms: 68 / Formula weight: 449.582 / Formal charge: 0
Others

1fkg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SB3 / Model coordinates PDB-ID: 1FKG
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / 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 10.04O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1ccccc1)CCc2ccccc2)CCCC3
CACTVS 3.341CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccccc2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.341CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc2ccccc2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C28H35NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24+/m0/s1

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InChIKey

InChI 1.03WQTIHJORCCUQBO-BJKOFHAPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
OpenEye OEToolkits 1.5.01,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

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PDB entries

Showing all 1 items

PDB-1fkg:
DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12

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