Chemical Components in the PDB

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BS1 : Summary

Code

BS1

One-letter code

X

Molecule name

(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE

Systematic names

ProgramVersionName
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

Formula

C24 H30 N O

Formal charge

1

Molecular weight

348.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(C3c1ccccc1CCc2ccccc23)C5CC4[N+](C)(C(CC4)C5)C
SMILES CACTVS 3.352 C[N+]1(C)[CH]2CC[CH]1CC(C2)O[CH]3c4ccccc4CCc5ccccc35
SMILES OpenEye OEToolkits 1.6.1 C[N+]1(C2CCC1CC(C2)OC3c4ccccc4CCc5c3cccc5)C
Canonical SMILES CACTVS 3.352 C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)O[C@@H]3c4ccccc4CCc5ccccc35
Canonical SMILES OpenEye OEToolkits 1.6.1 C[N+]1([C@H]2CC[C@@H]1CC(C2)OC3c4ccccc4CCc5c3cccc5)C

IUPAC InChI

InChI=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-

IUPAC InChI key

BADPXOSJBUEVTR-WKCHPHFGSA-N
BS1

wwPDB Information

Atom count

56 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned