data_7A9 # _chem_comp.id 7A9 _chem_comp.name palonosetron _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-21 _chem_comp.pdbx_modified_date 2016-10-07 _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 296.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7A9 _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 5LXB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7A9 C22 C1 C 0 1 N N N 8.125 28.289 27.661 4.843 -0.110 -0.165 C22 7A9 1 7A9 C13 C2 C 0 1 Y N N 6.655 30.581 34.687 -2.328 -2.372 0.161 C13 7A9 2 7A9 C21 C3 C 0 1 N N N 8.758 27.716 28.939 4.162 0.985 -0.991 C21 7A9 3 7A9 C14 C4 C 0 1 N N N 2.833 28.643 35.125 -4.299 1.436 0.123 C14 7A9 4 7A9 C11 C5 C 0 1 Y N N 4.770 29.953 36.069 -4.283 -1.021 0.421 C11 7A9 5 7A9 C16 C6 C 0 1 N N N 6.080 29.074 28.634 2.748 -1.334 0.011 C16 7A9 6 7A9 C20 C7 C 0 1 N N N 7.676 27.707 30.018 2.695 1.092 -0.557 C20 7A9 7 7A9 C19 C8 C 0 1 N N N 6.795 26.513 29.671 2.651 1.424 0.940 C19 7A9 8 7A9 O07 O1 O 0 1 N N N 7.850 30.504 32.089 0.369 -2.395 -0.635 O07 7A9 9 7A9 C06 C9 C 0 1 N N N 6.760 29.933 32.222 -0.140 -1.318 -0.393 C06 7A9 10 7A9 N05 N1 N 0 1 N N N 6.149 29.287 31.199 0.612 -0.201 -0.373 N05 7A9 11 7A9 C15 C10 C 0 1 N N S 6.915 29.046 29.947 2.013 -0.261 -0.796 C15 7A9 12 7A9 C18 C11 C 0 1 N N N 6.311 26.710 28.220 3.373 0.317 1.713 C18 7A9 13 7A9 N17 N2 N 0 1 N N N 6.652 28.067 27.700 3.869 -0.693 0.768 N17 7A9 14 7A9 C04 C12 C 0 1 N N N 4.737 28.874 31.187 0.041 1.070 0.069 C04 7A9 15 7A9 C08 C13 C 0 1 Y N N 6.073 29.956 33.566 -1.590 -1.224 -0.119 C08 7A9 16 7A9 C12 C14 C 0 1 Y N N 6.009 30.576 35.933 -3.677 -2.261 0.428 C12 7A9 17 7A9 C10 C15 C 0 1 Y N N 4.182 29.331 34.959 -3.557 0.131 0.133 C10 7A9 18 7A9 C01 C16 C 0 1 N N N 1.994 28.539 33.834 -3.449 2.607 -0.332 C01 7A9 19 7A9 C09 C17 C 0 1 Y N N 4.833 29.328 33.716 -2.212 0.029 -0.135 C09 7A9 20 7A9 C03 C18 C 0 1 N N R 4.162 28.626 32.583 -1.379 1.240 -0.466 C03 7A9 21 7A9 C02 C19 C 0 1 N N N 2.691 29.033 32.563 -2.016 2.475 0.176 C02 7A9 22 7A9 H1 H1 H 0 1 N N N 8.550 27.783 26.782 5.219 -0.887 -0.830 H1 7A9 23 7A9 H2 H2 H 0 1 N N N 8.333 29.367 27.599 5.671 0.321 0.397 H2 7A9 24 7A9 H3 H3 H 0 1 N N N 7.612 31.071 34.586 -1.849 -3.341 0.163 H3 7A9 25 7A9 H4 H4 H 0 1 N N N 9.115 26.692 28.756 4.664 1.937 -0.820 H4 7A9 26 7A9 H5 H5 H 0 1 N N N 9.601 28.347 29.257 4.212 0.728 -2.049 H5 7A9 27 7A9 H6 H6 H 0 1 N N N 2.250 29.208 35.867 -5.160 1.343 -0.538 H6 7A9 28 7A9 H7 H7 H 0 1 N N N 3.013 27.624 35.499 -4.654 1.644 1.132 H7 7A9 29 7A9 H8 H8 H 0 1 N N N 4.266 29.949 37.024 -5.339 -0.945 0.634 H8 7A9 30 7A9 H9 H9 H 0 1 N N N 6.132 30.075 28.181 2.057 -1.794 0.718 H9 7A9 31 7A9 H10 H10 H 0 1 N N N 5.031 28.825 28.854 3.137 -2.096 -0.665 H10 7A9 32 7A9 H11 H11 H 0 1 N N N 8.127 27.577 31.013 2.191 1.872 -1.128 H11 7A9 33 7A9 H12 H12 H 0 1 N N N 5.933 26.470 30.353 3.148 2.377 1.118 H12 7A9 34 7A9 H13 H13 H 0 1 N N N 7.374 25.581 29.752 1.613 1.485 1.270 H13 7A9 35 7A9 H14 H14 H 0 1 N N N 7.671 29.841 29.861 2.066 -0.502 -1.858 H14 7A9 36 7A9 H15 H15 H 0 1 N N N 5.219 26.581 28.189 4.212 0.744 2.262 H15 7A9 37 7A9 H16 H16 H 0 1 N N N 6.788 25.953 27.580 2.680 -0.150 2.413 H16 7A9 38 7A9 H18 H18 H 0 1 N N N 4.147 29.666 30.703 0.020 1.095 1.158 H18 7A9 39 7A9 H19 H19 H 0 1 N N N 4.651 27.945 30.605 0.662 1.888 -0.296 H19 7A9 40 7A9 H20 H20 H 0 1 N N N 6.471 31.054 36.784 -4.259 -3.145 0.643 H20 7A9 41 7A9 H21 H21 H 0 1 N N N 1.079 29.134 33.974 -3.435 2.638 -1.421 H21 7A9 42 7A9 H22 H22 H 0 1 N N N 1.726 27.482 33.686 -3.884 3.533 0.046 H22 7A9 43 7A9 H23 H23 H 0 1 N N N 4.207 27.544 32.776 -1.345 1.372 -1.548 H23 7A9 44 7A9 H24 H24 H 0 1 N N N 2.617 30.129 32.509 -1.447 3.364 -0.098 H24 7A9 45 7A9 H25 H25 H 0 1 N N N 2.202 28.589 31.683 -2.021 2.362 1.260 H25 7A9 46 # 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 7A9 C22 N17 SING N N 1 7A9 C22 C21 SING N N 2 7A9 N17 C18 SING N N 3 7A9 N17 C16 SING N N 4 7A9 C18 C19 SING N N 5 7A9 C16 C15 SING N N 6 7A9 C21 C20 SING N N 7 7A9 C19 C20 SING N N 8 7A9 C15 C20 SING N N 9 7A9 C15 N05 SING N N 10 7A9 C04 N05 SING N N 11 7A9 C04 C03 SING N N 12 7A9 N05 C06 SING N N 13 7A9 O07 C06 DOUB N N 14 7A9 C06 C08 SING N N 15 7A9 C02 C03 SING N N 16 7A9 C02 C01 SING N N 17 7A9 C03 C09 SING N N 18 7A9 C08 C09 DOUB Y N 19 7A9 C08 C13 SING Y N 20 7A9 C09 C10 SING Y N 21 7A9 C01 C14 SING N N 22 7A9 C13 C12 DOUB Y N 23 7A9 C10 C14 SING N N 24 7A9 C10 C11 DOUB Y N 25 7A9 C12 C11 SING Y N 26 7A9 C22 H1 SING N N 27 7A9 C22 H2 SING N N 28 7A9 C13 H3 SING N N 29 7A9 C21 H4 SING N N 30 7A9 C21 H5 SING N N 31 7A9 C14 H6 SING N N 32 7A9 C14 H7 SING N N 33 7A9 C11 H8 SING N N 34 7A9 C16 H9 SING N N 35 7A9 C16 H10 SING N N 36 7A9 C20 H11 SING N N 37 7A9 C19 H12 SING N N 38 7A9 C19 H13 SING N N 39 7A9 C15 H14 SING N N 40 7A9 C18 H15 SING N N 41 7A9 C18 H16 SING N N 42 7A9 C04 H18 SING N N 43 7A9 C04 H19 SING N N 44 7A9 C12 H20 SING N N 45 7A9 C01 H21 SING N N 46 7A9 C01 H22 SING N N 47 7A9 C03 H23 SING N N 48 7A9 C02 H24 SING N N 49 7A9 C02 H25 SING N N 50 # 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 7A9 InChI InChI 1.03 "InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17+/m0/s1" 7A9 InChIKey InChI 1.03 CPZBLNMUGSZIPR-DOTOQJQBSA-N 7A9 SMILES_CANONICAL CACTVS 3.385 "O=C1N(C[C@@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5" 7A9 SMILES CACTVS 3.385 "O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC5" 7A9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c3c(c1)C(=O)N(C[C@@H]3CCC2)[C@@H]4CN5CCC4CC5" 7A9 SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c3c(c1)C(=O)N(CC3CCC2)C4CN5CCC4CC5" # 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 7A9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(3~{a}~{R})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7A9 "Create component" 2016-09-21 EBI 7A9 "Initial release" 2016-10-12 RCSB #