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- ChemComp-BS1: (3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-D... -

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Basic information

EntryDatabase: PDB chemical components / ID: BS1
NameName: (3-exo)-3-(10,11-dihydro-5H-dibenzo[A,D][7]annulen-5-yloxy)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

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Chemical information

Composition
Formula: C24H30NO / Number of atoms: 56 / Formula weight: 348.501 / Formal charge: 1
Others

2w8f

Type: non-polymer / Three letter code: BS1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W8F
History
Create componentJan 16, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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(C3c1ccccc1CCc2ccccc23)C5CC4[N+](C)(C(CC4)C5)C
CACTVS 3.352C[N+]1(C)[CH]2CC[CH]1CC(C2)O[CH]3c4ccccc4CCc5ccccc35
OpenEye OEToolkits 1.6.1C[N+]1(C2CCC1CC(C2)OC3c4ccccc4CCc5c3cccc5)C

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SMILES CANONICAL

CACTVS 3.352C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)O[C@@H]3c4ccccc4CCc5ccccc35
OpenEye OEToolkits 1.6.1C[N+]1([C@H]2CC[C@@H]1CC(C2)OC3c4ccccc4CCc5c3cccc5)C

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InChI

InChI 1.03InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21-

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InChIKey

InChI 1.03BADPXOSJBUEVTR-WKCHPHFGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3-exo)-3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

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PDB entries

Showing all 1 items

PDB-2w8f:
Aplysia californica AChBP bound to in silico compound 31

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