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- ChemComp-AVB: (3~{R})-~{N}-(5-bromanylpyridin-2-yl)piperidine-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: AVB
NameName: (3~{R})-~{N}-(5-bromanylpyridin-2-yl)piperidine-3-carboxamide

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Chemical information

Composition
Formula: C11H14BrN3O / Number of atoms: 30 / Formula weight: 284.152 / Formal charge: 0
Others

5oui

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AVB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OUI
History
Create componentAug 24, 2017
Initial releaseNov 29, 2017
External linksUniChem / ChemSpider / 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

CACTVS 3.385Brc1ccc(NC(=O)[CH]2CCCNC2)nc1
OpenEye OEToolkits 2.0.6c1cc(ncc1Br)NC(=O)C2CCCNC2

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SMILES CANONICAL

CACTVS 3.385Brc1ccc(NC(=O)[C@@H]2CCCNC2)nc1
OpenEye OEToolkits 2.0.6c1cc(ncc1Br)NC(=O)[C@@H]2CCCNC2

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InChI

InChI 1.03InChI=1S/C11H14BrN3O/c12-9-3-4-10(14-7-9)15-11(16)8-2-1-5-13-6-8/h3-4,7-8,13H,1-2,5-6H2,(H,14,15,16)/t8-/m1/s1

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InChIKey

InChI 1.03LURZDHQDKHLCGG-MRVPVSSYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{R})-~{N}-(5-bromanylpyridin-2-yl)piperidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5oui:
Humanized alpha-AChBP (acetylcholine binding protein) in complex with allosteric binder fragment CU2017

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