data_JF1 # _chem_comp.id JF1 _chem_comp.name "(1S,5S,8S,9aR)-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 JF1 _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 4KVY _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 JF1 CAJ CAJ C 0 1 N N N 48.488 -38.502 -24.471 0.709 0.754 0.228 CAJ JF1 1 JF1 CAO CAO C 0 1 N N R 47.681 -39.677 -24.961 -0.695 0.274 -0.155 CAO JF1 2 JF1 CAD CAD C 0 1 N N N 48.413 -41.003 -24.809 -0.858 0.331 -1.675 CAD JF1 3 JF1 CAM CAM C 0 1 N N S 47.466 -39.344 -26.420 -1.714 1.210 0.504 CAM JF1 4 JF1 CAC CAC C 0 1 N N N 48.781 -39.627 -27.149 -1.504 2.635 -0.011 CAC JF1 5 JF1 CAF CAF C 0 1 N N N 46.258 -40.043 -27.029 -3.133 0.751 0.164 CAF JF1 6 JF1 CAE CAE C 0 1 N N N 45.062 -40.062 -26.083 -3.305 -0.699 0.630 CAE JF1 7 JF1 CAH CAH C 0 1 N N N 45.445 -40.601 -24.712 -2.247 -1.565 -0.054 CAH JF1 8 JF1 NAN NAN N 1 1 N N N 46.457 -39.703 -24.144 -0.899 -1.102 0.308 NAN JF1 9 JF1 CAI CAI C 0 1 N N N 46.847 -40.137 -22.793 0.078 -2.000 -0.324 CAI JF1 10 JF1 CAG CAG C 0 1 N N N 47.596 -39.006 -22.115 1.498 -1.600 0.075 CAG JF1 11 JF1 CAL CAL C 0 1 N N S 48.751 -38.476 -22.977 1.759 -0.168 -0.395 CAL JF1 12 JF1 CAK CAK C 0 1 N N N 48.918 -37.020 -22.659 3.135 0.266 0.041 CAK JF1 13 JF1 CAB CAB C 0 1 N N N 49.574 -36.222 -23.489 4.022 0.627 -0.853 CAB JF1 14 JF1 CAA CAA C 0 1 N N N 48.332 -36.461 -21.402 3.491 0.283 1.505 CAA JF1 15 JF1 H1 H1 H 0 1 N N N 49.459 -38.517 -24.987 0.857 1.771 -0.138 H1 JF1 16 JF1 H2 H2 H 0 1 N N N 47.946 -37.582 -24.737 0.813 0.741 1.313 H2 JF1 17 JF1 H3 H3 H 0 1 N N N 48.557 -41.223 -23.741 -0.113 -0.312 -2.145 H3 JF1 18 JF1 H4 H4 H 0 1 N N N 47.819 -41.805 -25.271 -1.857 -0.010 -1.947 H4 JF1 19 JF1 H5 H5 H 0 1 N N N 49.392 -40.940 -25.306 -0.719 1.357 -2.017 H5 JF1 20 JF1 H6 H6 H 0 1 N N N 47.284 -38.261 -26.487 -1.577 1.191 1.585 H6 JF1 21 JF1 H7 H7 H 0 1 N N N 49.600 -39.089 -26.650 -1.639 2.654 -1.093 H7 JF1 22 JF1 H8 H8 H 0 1 N N N 48.986 -40.707 -27.129 -2.229 3.301 0.457 H8 JF1 23 JF1 H9 H9 H 0 1 N N N 48.702 -39.289 -28.193 -0.495 2.965 0.235 H9 JF1 24 JF1 H10 H10 H 0 1 N N N 45.972 -39.515 -27.951 -3.856 1.387 0.675 H10 JF1 25 JF1 H11 H11 H 0 1 N N N 46.534 -41.080 -27.271 -3.288 0.810 -0.913 H11 JF1 26 JF1 H12 H12 H 0 1 N N N 44.679 -39.037 -25.970 -3.178 -0.752 1.711 H12 JF1 27 JF1 H13 H13 H 0 1 N N N 44.277 -40.702 -26.512 -4.299 -1.054 0.358 H13 JF1 28 JF1 H14 H14 H 0 1 N N N 44.560 -40.628 -24.060 -2.369 -2.601 0.262 H14 JF1 29 JF1 H15 H15 H 0 1 N N N 45.858 -41.616 -24.811 -2.371 -1.501 -1.135 H15 JF1 30 JF1 H16 H16 H 0 1 N N N 46.080 -38.778 -24.093 -0.790 -1.139 1.311 H16 JF1 31 JF1 H17 H17 H 0 1 N N N 45.948 -40.387 -22.211 -0.112 -3.024 -0.004 H17 JF1 32 JF1 H18 H18 H 0 1 N N N 47.497 -41.022 -22.862 -0.023 -1.939 -1.408 H18 JF1 33 JF1 H19 H19 H 0 1 N N N 48.005 -39.373 -21.162 1.600 -1.652 1.159 H19 JF1 34 JF1 H20 H20 H 0 1 N N N 46.893 -38.183 -21.920 2.214 -2.277 -0.392 H20 JF1 35 JF1 H21 H21 H 0 1 N N N 49.674 -39.027 -22.745 1.688 -0.122 -1.482 H21 JF1 36 JF1 H22 H22 H 0 1 N N N 49.683 -35.173 -23.256 5.008 0.938 -0.541 H22 JF1 37 JF1 H23 H23 H 0 1 N N N 49.999 -36.621 -24.398 3.766 0.615 -1.902 H23 JF1 38 JF1 H24 H24 H 0 1 N N N 47.829 -37.264 -20.843 3.389 -0.722 1.916 H24 JF1 39 JF1 H25 H25 H 0 1 N N N 49.134 -36.030 -20.784 4.520 0.622 1.625 H25 JF1 40 JF1 H26 H26 H 0 1 N N N 47.603 -35.677 -21.655 2.822 0.961 2.034 H26 JF1 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 JF1 CAC CAM SING N N 1 JF1 CAF CAM SING N N 2 JF1 CAF CAE SING N N 3 JF1 CAM CAO SING N N 4 JF1 CAE CAH SING N N 5 JF1 CAO CAD SING N N 6 JF1 CAO CAJ SING N N 7 JF1 CAO NAN SING N N 8 JF1 CAH NAN SING N N 9 JF1 CAJ CAL SING N N 10 JF1 NAN CAI SING N N 11 JF1 CAB CAK DOUB N N 12 JF1 CAL CAK SING N N 13 JF1 CAL CAG SING N N 14 JF1 CAI CAG SING N N 15 JF1 CAK CAA SING N N 16 JF1 CAJ H1 SING N N 17 JF1 CAJ H2 SING N N 18 JF1 CAD H3 SING N N 19 JF1 CAD H4 SING N N 20 JF1 CAD H5 SING N N 21 JF1 CAM H6 SING N N 22 JF1 CAC H7 SING N N 23 JF1 CAC H8 SING N N 24 JF1 CAC H9 SING N N 25 JF1 CAF H10 SING N N 26 JF1 CAF H11 SING N N 27 JF1 CAE H12 SING N N 28 JF1 CAE H13 SING N N 29 JF1 CAH H14 SING N N 30 JF1 CAH H15 SING N N 31 JF1 NAN H16 SING N N 32 JF1 CAI H17 SING N N 33 JF1 CAI H18 SING N N 34 JF1 CAG H19 SING N N 35 JF1 CAG H20 SING N N 36 JF1 CAL H21 SING N N 37 JF1 CAB H22 SING N N 38 JF1 CAB H23 SING N N 39 JF1 CAA H24 SING N N 40 JF1 CAA H25 SING N N 41 JF1 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 JF1 SMILES ACDLabs 12.01 "C=C(/C2CC1(C(CCC[NH+]1CC2)C)C)C" JF1 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+/m0/s1" JF1 InChIKey InChI 1.03 XJMHVRNRJICXTC-MELADBBJSA-O JF1 SMILES_CANONICAL CACTVS 3.370 "C[C@H]1CCC[NH+]2CC[C@@H](C[C@]12C)C(C)=C" JF1 SMILES CACTVS 3.370 "C[CH]1CCC[NH+]2CC[CH](C[C]12C)C(C)=C" JF1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1CCC[NH+]2[C@@]1(C[C@H](CC2)C(=C)C)C" JF1 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 JF1 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium" JF1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,8S,9aR)-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 JF1 "Create component" 2013-05-24 RCSB JF1 "Initial release" 2013-08-14 RCSB #