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- ChemComp-KBR: Icaridin -

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Basic information

EntryDatabase: PDB chemical components / ID: KBR
NameName: Icaridin / Synonyms: Picaridin; Bayrepel; KBR 3023

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Chemical information

Composition
Formula: C12H23NO3 / Number of atoms: 39 / Formula weight: 229.316 / Formal charge: 0
Others

5el2

Type: non-polymer / PDB classification: HETAIN / Three letter code: KBR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EL2
History
Create componentNov 4, 2015
Initial releaseAug 31, 2016
Modify synonymsJun 5, 2020
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

CACTVS 3.385CC[CH](C)OC(=O)N1CCCC[CH]1CCO
OpenEye OEToolkits 2.0.4CCC(C)OC(=O)N1CCCCC1CCO

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](C)OC(=O)N1CCCC[C@H]1CCO
OpenEye OEToolkits 2.0.4CC[C@@H](C)OC(=O)N1CCCC[C@H]1CCO

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InChI

InChI 1.03InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3/t10-,11+/m1/s1

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InChIKey

InChI 1.03QLHULAHOXSSASE-MNOVXSKESA-N

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PDB entries

Showing all 1 items

PDB-5el2:
Crystal structure of Odorant Binding Protein 1 from Anopheles gambiae (AgamOBP1) with Icaridin (butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate)

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