data_SAZ
# 
_chem_comp.id                                    SAZ 
_chem_comp.name                                  (1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENAMINIUM 
_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                         "(4S)-7-AZABISABOLENE; S-AZABISABOLENE" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2005-03-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                     SAZ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1YYS 
_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 
SAZ C01  C01  C 0 1 N N R 51.858 13.241 63.518 -1.402 0.476  0.247  C01  SAZ 1  
SAZ C02  C02  C 0 1 N N N 52.320 11.790 63.137 -2.510 1.267  -0.451 C02  SAZ 2  
SAZ C03  C03  C 0 1 N N N 53.124 14.085 63.975 -1.462 -0.979 -0.233 C03  SAZ 3  
SAZ C05  C05  C 0 1 N N N 53.511 11.713 62.144 -3.816 0.536  -0.338 C05  SAZ 4  
SAZ C07  C07  C 0 1 N N N 54.471 13.703 63.354 -2.757 -1.607 0.287  C07  SAZ 5  
SAZ C08  C08  C 0 1 N N N 52.749 15.470 60.508 3.427  -0.053 0.690  C08  SAZ 6  
SAZ C09  C09  C 0 1 N N N 51.455 15.992 61.073 2.334  0.786  0.079  C09  SAZ 7  
SAZ C10  C10  C 0 1 N N N 50.981 15.265 62.342 0.971  0.236  0.504  C10  SAZ 8  
SAZ C13  C13  C 0 1 N N N 52.992 14.962 59.288 4.366  -0.560 -0.071 C13  SAZ 9  
SAZ C16  C16  C 0 1 N N N 51.980 14.795 58.171 4.306  -0.376 -1.565 C16  SAZ 10 
SAZ C17  C17  C 0 1 N N N 54.379 14.501 58.930 5.506  -1.326 0.549  C17  SAZ 11 
SAZ C25  C25  C 0 1 N N N 54.658 12.638 62.529 -3.924 -0.714 -0.020 C25  SAZ 12 
SAZ C26  C26  C 0 1 N N N 56.003 12.296 61.943 -5.306 -1.310 0.048  C26  SAZ 13 
SAZ N35  N35  N 1 1 N N N 51.125 13.813 62.402 -0.094 1.054  -0.091 N35  SAZ 14 
SAZ C36  C36  C 0 1 N N N 49.775 13.269 62.145 -0.012 2.423  0.436  C36  SAZ 15 
SAZ H01  H01  H 0 1 N N N 51.156 13.240 64.384 -1.550 0.512  1.326  H01  SAZ 16 
SAZ H021 1H02 H 0 0 N N N 51.456 11.203 62.746 -2.605 2.251  0.009  H021 SAZ 17 
SAZ H022 2H02 H 0 0 N N N 52.552 11.207 64.059 -2.252 1.387  -1.504 H022 SAZ 18 
SAZ H031 1H03 H 0 0 N N N 53.206 14.062 65.087 -1.453 -1.006 -1.323 H031 SAZ 19 
SAZ H032 2H03 H 0 0 N N N 52.930 15.170 63.806 -0.606 -1.530 0.157  H032 SAZ 20 
SAZ H05  H05  H 0 1 N N N 53.540 11.065 61.252 -4.723 1.089  -0.532 H05  SAZ 21 
SAZ H071 1H07 H 0 0 N N N 55.198 13.597 64.193 -2.907 -2.575 -0.193 H071 SAZ 22 
SAZ H072 2H07 H 0 0 N N N 54.848 14.603 62.815 -2.683 -1.748 1.365  H072 SAZ 23 
SAZ H08  H08  H 0 1 N N N 53.685 15.458 61.091 3.437  -0.237 1.754  H08  SAZ 24 
SAZ H091 1H09 H 0 0 N N N 50.657 15.979 60.295 2.416  0.755  -1.007 H091 SAZ 25 
SAZ H092 2H09 H 0 0 N N N 51.524 17.090 61.256 2.433  1.816  0.422  H092 SAZ 26 
SAZ H101 1H10 H 0 0 N N N 49.917 15.533 62.539 0.889  0.267  1.590  H101 SAZ 27 
SAZ H102 2H10 H 0 0 N N N 51.483 15.717 63.229 0.873  -0.794 0.161  H102 SAZ 28 
SAZ H161 1H16 H 0 0 N N N 51.524 15.799 58.008 3.470  0.277  -1.818 H161 SAZ 29 
SAZ H162 2H16 H 0 0 N N N 52.182 14.374 57.159 5.236  0.074  -1.914 H162 SAZ 30 
SAZ H163 3H16 H 0 0 N N N 51.138 14.200 58.597 4.169  -1.345 -2.045 H163 SAZ 31 
SAZ H171 1H17 H 0 0 N N N 54.713 13.761 59.694 5.379  -1.354 1.631  H171 SAZ 32 
SAZ H172 2H17 H 0 0 N N N 54.581 14.080 57.918 5.515  -2.344 0.158  H172 SAZ 33 
SAZ H173 3H17 H 0 0 N N N 55.088 15.342 59.110 6.448  -0.836 0.306  H173 SAZ 34 
SAZ H261 1H26 H 0 0 N N N 55.927 12.228 60.833 -5.702 -1.195 1.057  H261 SAZ 35 
SAZ H262 2H26 H 0 0 N N N 56.843 12.973 62.225 -5.958 -0.796 -0.659 H262 SAZ 36 
SAZ H263 3H26 H 0 0 N N N 56.267 11.241 62.190 -5.258 -2.369 -0.206 H263 SAZ 37 
SAZ H35  H35  H 0 1 N N N 51.784 13.511 61.684 0.017  1.073  -1.094 H35  SAZ 38 
SAZ H361 1H36 H 0 0 N N N 49.160 13.341 63.072 0.958  2.851  0.185  H361 SAZ 39 
SAZ H362 2H36 H 0 0 N N N 49.212 13.708 61.288 -0.803 3.030  -0.005 H362 SAZ 40 
SAZ H363 3H36 H 0 0 N N N 49.835 12.162 62.025 -0.132 2.403  1.519  H363 SAZ 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 
SAZ C01 C02  SING N N 1  
SAZ C01 C03  SING N N 2  
SAZ C01 N35  SING N N 3  
SAZ C01 H01  SING N N 4  
SAZ C02 C05  SING N N 5  
SAZ C02 H021 SING N N 6  
SAZ C02 H022 SING N N 7  
SAZ C03 C07  SING N N 8  
SAZ C03 H031 SING N N 9  
SAZ C03 H032 SING N N 10 
SAZ C05 C25  DOUB N N 11 
SAZ C05 H05  SING N N 12 
SAZ C07 C25  SING N N 13 
SAZ C07 H071 SING N N 14 
SAZ C07 H072 SING N N 15 
SAZ C08 C09  SING N N 16 
SAZ C08 C13  DOUB N N 17 
SAZ C08 H08  SING N N 18 
SAZ C09 C10  SING N N 19 
SAZ C09 H091 SING N N 20 
SAZ C09 H092 SING N N 21 
SAZ C10 N35  SING N N 22 
SAZ C10 H101 SING N N 23 
SAZ C10 H102 SING N N 24 
SAZ C13 C16  SING N N 25 
SAZ C13 C17  SING N N 26 
SAZ C16 H161 SING N N 27 
SAZ C16 H162 SING N N 28 
SAZ C16 H163 SING N N 29 
SAZ C17 H171 SING N N 30 
SAZ C17 H172 SING N N 31 
SAZ C17 H173 SING N N 32 
SAZ C25 C26  SING N N 33 
SAZ C26 H261 SING N N 34 
SAZ C26 H262 SING N N 35 
SAZ C26 H263 SING N N 36 
SAZ N35 C36  SING N N 37 
SAZ N35 H35  SING N N 38 
SAZ C36 H361 SING N N 39 
SAZ C36 H362 SING N N 40 
SAZ C36 H363 SING N N 41 
# 
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 
SAZ SMILES           ACDLabs              10.04 C1=C(C)CCC([NH+](C)CC\C=C(/C)C)C1                                                                                
SAZ InChI            InChI                1.02b InChI=1/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m0/s1/fC14H26N/h15H/q+1 
SAZ InChIKey         InChI                1.02b GGPFTSMJRHEOJG-PBJQNYTRDH                                                                                        
SAZ SMILES_CANONICAL CACTVS               3.341 C[NH+](CCC=C(C)C)[C@@H]1CCC(=CC1)C                                                                               
SAZ SMILES           CACTVS               3.341 C[NH+](CCC=C(C)C)[CH]1CCC(=CC1)C                                                                                 
SAZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=CC[C@@H](CC1)[N@@H+](C)CCC=C(C)C                                                                             
SAZ SMILES           "OpenEye OEToolkits" 1.5.0 CC1=CCC(CC1)[NH+](C)CCC=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 
SAZ "SYSTEMATIC NAME" ACDLabs              10.04 (1R)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium       
SAZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (S)-methyl-[(1R)-4-methyl-1-cyclohex-3-enyl]-(4-methylpent-3-enyl)azanium 
# 
