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- ChemComp-B0L: 4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: B0L
NameName: 4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one

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Chemical information

Composition
Formula: C22H25NO3 / Number of atoms: 51 / Formula weight: 351.439 / Formal charge: 0
Others

6ix5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B0L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IX5
History
Create componentDec 21, 2018
Initial releaseJul 17, 2019
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 12.01c1ccccc1C=2C(=C(C(C(C)CCCC=[C@H]C=[C@H]C)=O)C(=O)NC=2)O
CACTVS 3.385CC=CC=CCCC[CH](C)C(=O)C1=C(O)C(=CNC1=O)c2ccccc2
OpenEye OEToolkits 2.0.6CC=CC=CCCCC(C)C(=O)C1=C(C(=CNC1=O)c2ccccc2)O

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SMILES CANONICAL

CACTVS 3.385C/C=C/C=C/CCC[C@H](C)C(=O)C1=C(O)C(=CNC1=O)c2ccccc2
OpenEye OEToolkits 2.0.6C/C=C/C=C/CCC[C@H](C)C(=O)C1=C(C(=CNC1=O)c2ccccc2)O

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InChI

InChI 1.03InChI=1S/C22H25NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(15-23-22(19)26)17-13-10-8-11-14-17/h3-6,8,10-11,13-16H,7,9,12H2,1-2H3,(H2,23,25,26)/b4-3+,6-5+/t16-/m0/s1

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InChIKey

InChI 1.03YJRUCHHILBSMDC-GGXDDXSJSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one
OpenEye OEToolkits 2.0.63-[(2~{S},6~{E},8~{E})-2-methyldeca-6,8-dienoyl]-4-oxidanyl-5-phenyl-1~{H}-pyridin-2-one

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PDB entries

Showing all 2 items

PDB-6ix5:
The structure of LepI complex with SAM and its substrate analogue

PDB-6ix7:
The structure of LepI C52A in complex with SAH and substrate analogue

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