data_1SS # _chem_comp.id 1SS _chem_comp.name "(1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium" _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 2013-05-23 _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 1SS _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 4KVD _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 1SS C1 C1 C 0 1 N N N -50.894 47.446 -11.224 2.583 0.907 -0.734 C1 1SS 1 1SS C2 C2 C 0 1 N N N -51.553 46.215 -11.839 2.924 -0.581 -0.849 C2 1SS 2 1SS C3 C3 C 0 1 N N N -52.488 45.553 -10.836 1.642 -1.374 -1.114 C3 1SS 3 1SS C4 C4 C 0 1 N N S -51.739 45.241 -9.551 0.639 -1.094 0.009 C4 1SS 4 1SS C5 C5 C 0 1 N N R -51.070 46.495 -9.019 0.381 0.412 0.090 C5 1SS 5 1SS C6 C6 C 0 1 N N N -52.699 44.719 -8.495 -0.674 -1.820 -0.289 C6 1SS 6 1SS C7 C7 C 0 1 N N N -51.965 44.394 -7.197 -1.680 -1.535 0.828 C7 1SS 7 1SS C8 C8 C 0 1 N N S -51.173 45.580 -6.645 -1.937 -0.029 0.910 C8 1SS 8 1SS C9 C9 C 0 1 N N N -50.298 46.203 -7.733 -0.624 0.697 1.208 C9 1SS 9 1SS C10 C10 C 0 1 N N N -49.525 48.257 -9.418 1.375 2.549 0.527 C10 1SS 10 1SS C11 C11 C 0 1 N N N -50.667 44.198 -9.835 1.209 -1.588 1.339 C11 1SS 11 1SS C12 C12 C 0 1 N N N -52.106 46.594 -6.042 -2.494 0.458 -0.403 C12 1SS 12 1SS C13 C13 C 0 1 N N N -53.278 46.114 -5.241 -2.536 1.934 -0.702 C13 1SS 13 1SS C14 C14 C 0 1 N N N -51.909 47.894 -6.191 -2.942 -0.403 -1.283 C14 1SS 14 1SS N1 N1 N 1 1 N N N -50.152 47.066 -10.012 1.640 1.112 0.372 N1 1SS 15 1SS H1 H1 H 0 1 N N N -50.199 47.890 -11.952 3.493 1.475 -0.545 H1 1SS 16 1SS H2 H2 H 0 1 N N N -51.669 48.181 -10.961 2.129 1.247 -1.665 H2 1SS 17 1SS H3 H3 H 0 1 N N N -52.129 46.518 -12.726 3.622 -0.731 -1.672 H3 1SS 18 1SS H4 H4 H 0 1 N N N -50.774 45.497 -12.136 3.378 -0.922 0.082 H4 1SS 19 1SS H5 H5 H 0 1 N N N -53.324 46.233 -10.614 1.215 -1.069 -2.069 H5 1SS 20 1SS H6 H6 H 0 1 N N N -52.879 44.619 -11.265 1.871 -2.440 -1.140 H6 1SS 21 1SS H7 H7 H 0 1 N N N -51.852 47.233 -8.790 -0.023 0.763 -0.859 H7 1SS 22 1SS H8 H8 H 0 1 N N N -53.463 45.485 -8.294 -1.077 -1.468 -1.239 H8 1SS 23 1SS H9 H9 H 0 1 N N N -53.185 43.807 -8.871 -0.491 -2.893 -0.348 H9 1SS 24 1SS H10 H10 H 0 1 N N N -52.705 44.086 -6.444 -2.615 -2.053 0.616 H10 1SS 25 1SS H11 H11 H 0 1 N N N -51.268 43.565 -7.387 -1.277 -1.887 1.778 H11 1SS 26 1SS H12 H12 H 0 1 N N N -50.511 45.205 -5.850 -2.654 0.174 1.706 H12 1SS 27 1SS H13 H13 H 0 1 N N N -49.478 45.508 -7.966 -0.221 0.345 2.158 H13 1SS 28 1SS H14 H14 H 0 1 N N N -49.881 47.147 -7.351 -0.808 1.770 1.266 H14 1SS 29 1SS H15 H15 H 0 1 N N N -48.972 47.968 -8.512 0.946 2.941 -0.395 H15 1SS 30 1SS H16 H16 H 0 1 N N N -48.831 48.706 -10.144 0.675 2.703 1.348 H16 1SS 31 1SS H17 H17 H 0 1 N N N -50.303 48.988 -9.154 2.309 3.069 0.743 H17 1SS 32 1SS H18 H18 H 0 1 N N N -50.122 43.969 -8.907 2.144 -1.068 1.550 H18 1SS 33 1SS H19 H19 H 0 1 N N N -51.140 43.282 -10.218 0.495 -1.388 2.138 H19 1SS 34 1SS H20 H20 H 0 1 N N N -49.964 44.589 -10.585 1.396 -2.660 1.279 H20 1SS 35 1SS H21 H21 H 0 1 N N N -53.852 46.978 -4.876 -1.574 2.251 -1.104 H21 1SS 36 1SS H22 H22 H 0 1 N N N -53.923 45.487 -5.874 -3.319 2.134 -1.434 H22 1SS 37 1SS H23 H23 H 0 1 N N N -52.920 45.524 -4.385 -2.747 2.485 0.214 H23 1SS 38 1SS H24 H24 H 0 1 N N N -52.590 48.599 -5.737 -3.341 -0.054 -2.224 H24 1SS 39 1SS H25 H25 H 0 1 N N N -51.067 48.250 -6.766 -2.912 -1.461 -1.069 H25 1SS 40 1SS H26 H26 H 0 1 N N N -49.448 46.396 -10.245 2.040 0.751 1.225 H26 1SS 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 1SS C2 C1 SING N N 1 1SS C2 C3 SING N N 2 1SS C1 N1 SING N N 3 1SS C3 C4 SING N N 4 1SS N1 C10 SING N N 5 1SS N1 C5 SING N N 6 1SS C11 C4 SING N N 7 1SS C4 C5 SING N N 8 1SS C4 C6 SING N N 9 1SS C5 C9 SING N N 10 1SS C6 C7 SING N N 11 1SS C9 C8 SING N N 12 1SS C7 C8 SING N N 13 1SS C8 C12 SING N N 14 1SS C14 C12 DOUB N N 15 1SS C12 C13 SING N N 16 1SS C1 H1 SING N N 17 1SS C1 H2 SING N N 18 1SS C2 H3 SING N N 19 1SS C2 H4 SING N N 20 1SS C3 H5 SING N N 21 1SS C3 H6 SING N N 22 1SS C5 H7 SING N N 23 1SS C6 H8 SING N N 24 1SS C6 H9 SING N N 25 1SS C7 H10 SING N N 26 1SS C7 H11 SING N N 27 1SS C8 H12 SING N N 28 1SS C9 H13 SING N N 29 1SS C9 H14 SING N N 30 1SS C10 H15 SING N N 31 1SS C10 H16 SING N N 32 1SS C10 H17 SING N N 33 1SS C11 H18 SING N N 34 1SS C11 H19 SING N N 35 1SS C11 H20 SING N N 36 1SS C13 H21 SING N N 37 1SS C13 H22 SING N N 38 1SS C13 H23 SING N N 39 1SS C14 H24 SING N N 40 1SS C14 H25 SING N N 41 1SS N1 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 1SS SMILES ACDLabs 12.01 "C=C(\C1CCC2(C(C1)[NH+](C)CCC2)C)C" 1SS InChI InChI 1.03 "InChI=1S/C14H25N/c1-11(2)12-6-8-14(3)7-5-9-15(4)13(14)10-12/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13+,14+/m0/s1" 1SS InChIKey InChI 1.03 HQXXDILNZLFDML-BFHYXJOUSA-O 1SS SMILES_CANONICAL CACTVS 3.370 "C[NH+]1CCC[C@]2(C)CC[C@@H](C[C@@H]12)C(C)=C" 1SS SMILES CACTVS 3.370 "C[NH+]1CCC[C]2(C)CC[CH](C[CH]12)C(C)=C" 1SS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=C)[C@H]1CC[C@]2(CCC[NH+]([C@@H]2C1)C)C" 1SS SMILES "OpenEye OEToolkits" 1.7.6 "CC(=C)C1CCC2(CCC[NH+](C2C1)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 1SS "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium" 1SS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4aS,7S,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-1-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 1SS "Create component" 2013-05-23 RCSB 1SS "Initial release" 2013-08-14 RCSB #