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- ChemComp-IS1: 3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: IS1
NameName: 3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridinium
Synonyms: 3-((E)-3-(4-(1-benzoylpiperidin-4-yl)butylamino)-3-oxoprop-1-enyl)-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyridinium

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Chemical information

Composition
Formula: C29H38N3O6 / Number of atoms: 76 / Formula weight: 524.629 / Formal charge: 1
Others

3g8e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IS1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G8E
History
Create componentFeb 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / 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(c1ccccc1)N2CCC(CC2)CCCCNC(=O)\C=C\c3ccc[n+](c3)C4OC(C(O)C4O)CO
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O)[n+]2cccc(C=CC(=O)NCCCCC3CCN(CC3)C(=O)c4ccccc4)c2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3ccc[n+](c3)C4C(C(C(O4)CO)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]2cccc(/C=C/C(=O)NCCCCC3CCN(CC3)C(=O)c4ccccc4)c2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)\C=C\c3ccc[n+](c3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

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InChI

InChI 1.03InChI=1S/C29H37N3O6/c33-20-24-26(35)27(36)29(38-24)32-16-6-8-22(19-32)11-12-25(34)30-15-5-4-7-21-13-17-31(18-14-21)28(37)23-9-2-1-3-10-23/h1-3,6,8-12,16,19,21,24,26-27,29,33,35-36H,4-5,7,13-15,17-18,20H2/p+1/b12-11+/t24-,26-,27-,29-/m1/s1

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InChIKey

InChI 1.03NQSRPUVKZPKDIV-NNOPKNNOSA-O

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SYSTEMATIC NAME

ACDLabs 10.043-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridinium
OpenEye OEToolkits 1.5.0(E)-3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-yl]-N-[4-[1-(phenylcarbonyl)piperidin-4-yl]butyl]prop-2-enamide

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PDB entries

Showing all 1 items

PDB-3g8e:
Crystal Structure of Rattus norvegicus Visfatin/PBEF/Nampt in Complex with an FK866-based inhibitor

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