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- ChemComp-3LW: (3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3LW
NameName: (3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium

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Chemical information

Composition
Formula: C15H21BrNS / Number of atoms: 39 / Formula weight: 327.303 / Formal charge: 1
Others

2muv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3LW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2MUV
History
Create componentSep 19, 2014
Other modificationDec 15, 2014
Initial releaseDec 24, 2014
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 12.01Brc1sc(cc1)C[NH2+]C34CC2CC(CC(C2)C3)C4
CACTVS 3.385Brc1sc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1
OpenEye OEToolkits 1.7.6c1cc(sc1C[NH2+]C23CC4CC(C2)CC(C4)C3)Br

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SMILES CANONICAL

CACTVS 3.385Brc1sc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1
OpenEye OEToolkits 1.7.6c1cc(sc1C[NH2+]C23CC4CC(C2)CC(C4)C3)Br

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InChI

InChI 1.03InChI=1S/C15H20BrNS/c16-14-2-1-13(18-14)9-17-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12,17H,3-9H2/p+1/t10-,11+,12-,15-

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InChIKey

InChI 1.03IEDXEJPASCHMKZ-WUQLGEGHSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium
OpenEye OEToolkits 1.7.61-adamantyl-[(5-bromanylthiophen-2-yl)methyl]azanium

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PDB entries

Showing all 2 items

PDB-2muv:
NOE-based model of the influenza A virus M2 (19-49) bound to drug 11

PDB-2muw:
NOE-based model of the influenza A virus N31S mutant (19-49) bound to drug 11

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