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 2020-06-17 _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 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" SAZ InChI InChI 1.03 "InChI=1S/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" SAZ InChIKey InChI 1.03 GGPFTSMJRHEOJG-AWEZNQCLSA-O # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SAZ "Create component" 2005-03-04 RCSB SAZ "Modify descriptor" 2011-06-04 RCSB SAZ "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 SAZ "(4S)-7-AZABISABOLENE" ? ? 2 SAZ S-AZABISABOLENE ? ? ##