data_JF2
# 
_chem_comp.id                                    JF2 
_chem_comp.name                                  "(1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H26 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2013-05-24 
_chem_comp.pdbx_modified_date                    2013-08-09 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        208.363 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JF2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4KWD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
JF2 CAJ CAJ C 0 1 N N N -48.951 39.451 -23.852 -0.709 0.754  0.228  CAJ JF2 1  
JF2 CAO CAO C 0 1 N N S -47.830 38.955 -24.782 0.695  0.274  -0.155 CAO JF2 2  
JF2 CAD CAD C 0 1 N N N -47.797 37.449 -24.721 0.858  0.331  -1.675 CAD JF2 3  
JF2 CAM CAM C 0 1 N N R -48.034 39.405 -26.234 1.714  1.210  0.504  CAM JF2 4  
JF2 CAC CAC C 0 1 N N N -49.378 38.967 -26.783 1.505  2.635  -0.011 CAC JF2 5  
JF2 CAF CAF C 0 1 N N N -46.914 38.844 -27.115 3.133  0.751  0.164  CAF JF2 6  
JF2 CAE CAE C 0 1 N N N -45.626 39.466 -26.606 3.305  -0.699 0.630  CAE JF2 7  
JF2 CAH CAH C 0 1 N N N -45.359 39.355 -25.099 2.247  -1.565 -0.053 CAH JF2 8  
JF2 NAN NAN N 1 1 N N N -46.579 39.569 -24.254 0.899  -1.102 0.308  NAN JF2 9  
JF2 CAI CAI C 0 1 N N N -46.257 39.143 -22.884 -0.078 -2.000 -0.324 CAI JF2 10 
JF2 CAG CAG C 0 1 N N N -47.372 39.506 -21.916 -1.498 -1.600 0.076  CAG JF2 11 
JF2 CAL CAL C 0 1 N N R -48.678 38.925 -22.443 -1.759 -0.168 -0.395 CAL JF2 12 
JF2 CAK CAK C 0 1 N N N -49.821 39.358 -21.551 -3.135 0.266  0.041  CAK JF2 13 
JF2 CAB CAB C 0 1 N N N -49.629 40.288 -20.639 -4.022 0.627  -0.853 CAB JF2 14 
JF2 CAA CAA C 0 1 N N N -51.203 38.735 -21.709 -3.491 0.283  1.505  CAA JF2 15 
JF2 H1  H1  H 0 1 N N N -48.965 40.551 -23.842 -0.814 0.742  1.313  H1  JF2 16 
JF2 H2  H2  H 0 1 N N N -49.922 39.075 -24.207 -0.856 1.770  -0.139 H2  JF2 17 
JF2 H3  H3  H 0 1 N N N -47.651 37.127 -23.679 0.122  -0.322 -2.144 H3  JF2 18 
JF2 H4  H4  H 0 1 N N N -48.748 37.046 -25.099 0.706  1.354  -2.019 H4  JF2 19 
JF2 H5  H5  H 0 1 N N N -46.968 37.075 -25.340 1.861  0.002  -1.946 H5  JF2 20 
JF2 H6  H6  H 0 1 N N N -47.984 40.503 -26.266 1.577  1.191  1.585  H6  JF2 21 
JF2 H7  H7  H 0 1 N N N -50.182 39.370 -26.150 0.495  2.965  0.235  H7  JF2 22 
JF2 H8  H8  H 0 1 N N N -49.495 39.345 -27.809 2.229  3.301  0.457  H8  JF2 23 
JF2 H9  H9  H 0 1 N N N -49.431 37.868 -26.788 1.639  2.654  -1.093 H9  JF2 24 
JF2 H10 H10 H 0 1 N N N -47.081 39.120 -28.167 3.288  0.810  -0.913 H10 JF2 25 
JF2 H11 H11 H 0 1 N N N -46.870 37.749 -27.025 3.856  1.387  0.675  H11 JF2 26 
JF2 H12 H12 H 0 1 N N N -44.790 38.979 -27.130 4.299  -1.054 0.358  H12 JF2 27 
JF2 H13 H13 H 0 1 N N N -45.647 40.535 -26.863 3.178  -0.752 1.711  H13 JF2 28 
JF2 H14 H14 H 0 1 N N N -44.963 38.350 -24.889 2.371  -1.501 -1.134 H14 JF2 29 
JF2 H15 H15 H 0 1 N N N -44.608 40.110 -24.823 2.369  -2.601 0.262  H15 JF2 30 
JF2 H16 H16 H 0 1 N N N -46.735 40.556 -24.223 0.790  -1.139 1.311  H16 JF2 31 
JF2 H17 H17 H 0 1 N N N -46.113 38.052 -22.872 0.023  -1.939 -1.408 H17 JF2 32 
JF2 H18 H18 H 0 1 N N N -45.329 39.639 -22.563 0.112  -3.024 -0.003 H18 JF2 33 
JF2 H19 H19 H 0 1 N N N -47.153 39.086 -20.923 -2.214 -2.275 -0.393 H19 JF2 34 
JF2 H20 H20 H 0 1 N N N -47.456 40.600 -21.841 -1.601 -1.654 1.159  H20 JF2 35 
JF2 H21 H21 H 0 1 N N N -48.615 37.827 -22.463 -1.686 -0.124 -1.482 H21 JF2 36 
JF2 H22 H22 H 0 1 N N N -50.448 40.604 -20.010 -5.008 0.938  -0.541 H22 JF2 37 
JF2 H23 H23 H 0 1 N N N -48.653 40.735 -20.520 -3.766 0.615  -1.903 H23 JF2 38 
JF2 H24 H24 H 0 1 N N N -51.892 39.178 -20.975 -2.822 0.961  2.034  H24 JF2 39 
JF2 H25 H25 H 0 1 N N N -51.578 38.927 -22.725 -4.520 0.622  1.625  H25 JF2 40 
JF2 H26 H26 H 0 1 N N N -51.137 37.650 -21.541 -3.389 -0.721 1.916  H26 JF2 41 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
JF2 CAF CAE SING N N 1  
JF2 CAF CAM SING N N 2  
JF2 CAC CAM SING N N 3  
JF2 CAE CAH SING N N 4  
JF2 CAM CAO SING N N 5  
JF2 CAH NAN SING N N 6  
JF2 CAO CAD SING N N 7  
JF2 CAO NAN SING N N 8  
JF2 CAO CAJ SING N N 9  
JF2 NAN CAI SING N N 10 
JF2 CAJ CAL SING N N 11 
JF2 CAI CAG SING N N 12 
JF2 CAL CAG SING N N 13 
JF2 CAL CAK SING N N 14 
JF2 CAA CAK SING N N 15 
JF2 CAK CAB DOUB N N 16 
JF2 CAJ H1  SING N N 17 
JF2 CAJ H2  SING N N 18 
JF2 CAD H3  SING N N 19 
JF2 CAD H4  SING N N 20 
JF2 CAD H5  SING N N 21 
JF2 CAM H6  SING N N 22 
JF2 CAC H7  SING N N 23 
JF2 CAC H8  SING N N 24 
JF2 CAC H9  SING N N 25 
JF2 CAF H10 SING N N 26 
JF2 CAF H11 SING N N 27 
JF2 CAE H12 SING N N 28 
JF2 CAE H13 SING N N 29 
JF2 CAH H14 SING N N 30 
JF2 CAH H15 SING N N 31 
JF2 NAN H16 SING N N 32 
JF2 CAI H17 SING N N 33 
JF2 CAI H18 SING N N 34 
JF2 CAG H19 SING N N 35 
JF2 CAG H20 SING N N 36 
JF2 CAL H21 SING N N 37 
JF2 CAB H22 SING N N 38 
JF2 CAB H23 SING N N 39 
JF2 CAA H24 SING N N 40 
JF2 CAA H25 SING N N 41 
JF2 CAA H26 SING N N 42 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
JF2 SMILES           ACDLabs              12.01 "C=C(/C2CC1(C(CCC[NH+]1CC2)C)C)C"                                                                           
JF2 InChI            InChI                1.03  "InChI=1S/C14H25N/c1-11(2)13-7-9-15-8-5-6-12(3)14(15,4)10-13/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13-,14+/m1/s1" 
JF2 InChIKey         InChI                1.03  XJMHVRNRJICXTC-MCIONIFRSA-O                                                                                 
JF2 SMILES_CANONICAL CACTVS               3.370 "C[C@@H]1CCC[NH+]2CC[C@H](C[C@@]12C)C(C)=C"                                                                 
JF2 SMILES           CACTVS               3.370 "C[CH]1CCC[NH+]2CC[CH](C[C]12C)C(C)=C"                                                                      
JF2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1CCC[NH+]2[C@]1(C[C@@H](CC2)C(=C)C)C"                                                               
JF2 SMILES           "OpenEye OEToolkits" 1.7.6 "CC1CCC[NH+]2C1(CC(CC2)C(=C)C)C"                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
JF2 "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium"                
JF2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,8R,9aS)-1,9a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,9-octahydro-1H-quinolizin-5-ium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JF2 "Create component" 2013-05-24 RCSB 
JF2 "Initial release"  2013-08-14 RCSB 
# 
