data_O7B # _chem_comp.id O7B _chem_comp.name "(3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one" _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 "Palonosetron; Aloxi" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-17 _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 296.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O7B _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 6Y1Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O7B C01 C1 C 0 1 N N N 158.599 131.573 158.700 2.997 2.796 -0.379 C01 O7B 1 O7B C02 C2 C 0 1 N N N 157.885 130.270 158.315 1.654 2.460 0.265 C02 O7B 2 O7B C03 C3 C 0 1 N N S 156.478 130.160 158.977 1.136 1.151 -0.336 C03 O7B 3 O7B C04 C4 C 0 1 N N N 155.720 128.884 158.403 -0.185 0.775 0.330 C04 O7B 4 O7B C06 C5 C 0 1 N N N 153.632 129.937 159.196 0.285 -1.557 -0.204 C06 O7B 5 O7B C08 C6 C 0 1 Y N N 154.280 131.321 158.856 1.721 -1.260 -0.058 C08 O7B 6 O7B C09 C7 C 0 1 Y N N 155.649 131.410 158.758 2.158 0.068 -0.111 C09 O7B 7 O7B C10 C8 C 0 1 Y N N 156.271 132.671 158.451 3.494 0.358 0.034 C10 O7B 8 O7B C11 C9 C 0 1 Y N N 155.486 133.835 158.247 4.398 -0.682 0.236 C11 O7B 9 O7B C12 C10 C 0 1 Y N N 154.093 133.741 158.348 3.974 -1.994 0.282 C12 O7B 10 O7B C13 C11 C 0 1 Y N N 153.473 132.493 158.654 2.635 -2.293 0.134 C13 O7B 11 O7B C14 C12 C 0 1 N N N 157.811 132.838 158.320 4.041 1.753 -0.028 C14 O7B 12 O7B C15 C13 C 0 1 N N S 153.762 127.351 159.298 -2.025 -0.814 -0.376 C15 O7B 13 O7B C16 C14 C 0 1 N N N 153.630 127.169 160.792 -2.537 0.219 -1.383 C16 O7B 14 O7B C18 C15 C 0 1 N N N 155.244 125.509 160.808 -3.190 1.720 0.403 C18 O7B 15 O7B C19 C16 C 0 1 N N N 155.524 125.664 159.334 -2.696 0.729 1.461 C19 O7B 16 O7B C20 C17 C 0 1 N N N 154.494 126.137 158.659 -2.847 -0.696 0.914 C20 O7B 17 O7B C21 C18 C 0 1 N N N 153.290 125.377 158.913 -4.324 -0.938 0.578 C21 O7B 18 O7B C22 C19 C 0 1 N N N 153.062 125.222 160.514 -4.772 0.100 -0.456 C22 O7B 19 O7B N05 N1 N 0 1 N N N 154.371 128.686 158.975 -0.612 -0.560 -0.086 N05 O7B 20 O7B N17 N2 N 0 1 N N N 153.838 125.965 161.152 -3.641 0.980 -0.784 N17 O7B 21 O7B O07 O1 O 0 1 N N N 152.534 129.907 159.651 -0.087 -2.693 -0.425 O07 O7B 22 O7B H1 H1 H 0 1 N N N 158.757 131.575 159.789 2.875 2.831 -1.462 H1 O7B 23 O7B H2 H2 H 0 1 N N N 159.572 131.602 158.188 3.330 3.771 -0.024 H2 O7B 24 O7B H3 H3 H 0 1 N N N 157.767 130.239 157.222 1.784 2.342 1.341 H3 O7B 25 O7B H4 H4 H 0 1 N N N 158.499 129.418 158.642 0.942 3.261 0.067 H4 O7B 26 O7B H5 H5 H 0 1 N N N 156.617 130.012 160.058 0.977 1.283 -1.407 H5 O7B 27 O7B H6 H6 H 0 1 N N N 156.325 127.992 158.624 -0.059 0.791 1.413 H6 O7B 28 O7B H7 H7 H 0 1 N N N 155.622 129.000 157.314 -0.949 1.500 0.048 H7 O7B 29 O7B H8 H8 H 0 1 N N N 155.956 134.780 158.017 5.448 -0.457 0.358 H8 O7B 30 O7B H9 H9 H 0 1 N N N 153.484 134.619 158.193 4.691 -2.787 0.434 H9 O7B 31 O7B H10 H10 H 0 1 N N N 152.398 132.429 158.734 2.299 -3.319 0.168 H10 O7B 32 O7B H11 H11 H 0 1 N N N 158.046 133.094 157.276 4.832 1.786 -0.777 H11 O7B 33 O7B H12 H12 H 0 1 N N N 158.130 133.658 158.980 4.472 2.003 0.942 H12 O7B 34 O7B H13 H13 H 0 1 N N N 152.743 127.353 158.884 -2.139 -1.816 -0.790 H13 O7B 35 O7B H14 H14 H 0 1 N N N 154.361 127.820 161.294 -1.728 0.900 -1.648 H14 O7B 36 O7B H15 H15 H 0 1 N N N 152.613 127.458 161.095 -2.891 -0.291 -2.279 H15 O7B 37 O7B H16 H16 H 0 1 N N N 155.355 124.450 161.085 -4.019 2.300 0.807 H16 O7B 38 O7B H17 H17 H 0 1 N N N 155.966 126.114 161.376 -2.377 2.391 0.125 H17 O7B 39 O7B H18 H18 H 0 1 N N N 155.790 124.679 158.923 -1.648 0.925 1.685 H18 O7B 40 O7B H19 H19 H 0 1 N N N 156.371 126.354 159.209 -3.290 0.838 2.369 H19 O7B 41 O7B H20 H20 H 0 1 N N N 154.675 126.303 157.587 -2.504 -1.429 1.645 H20 O7B 42 O7B H21 H21 H 0 1 N N N 152.429 125.899 158.471 -4.445 -1.940 0.166 H21 O7B 43 O7B H22 H22 H 0 1 N N N 153.386 124.379 158.460 -4.925 -0.837 1.481 H22 O7B 44 O7B H23 H23 H 0 1 N N N 152.024 125.493 160.757 -5.110 -0.409 -1.358 H23 O7B 45 O7B H24 H24 H 0 1 N N N 153.246 124.177 160.804 -5.588 0.694 -0.045 H24 O7B 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 O7B C11 C12 DOUB Y N 1 O7B C11 C10 SING Y N 2 O7B C02 C01 SING N N 3 O7B C02 C03 SING N N 4 O7B C14 C10 SING N N 5 O7B C14 C01 SING N N 6 O7B C12 C13 SING Y N 7 O7B C04 N05 SING N N 8 O7B C04 C03 SING N N 9 O7B C10 C09 DOUB Y N 10 O7B C13 C08 DOUB Y N 11 O7B C20 C21 SING N N 12 O7B C20 C15 SING N N 13 O7B C20 C19 SING N N 14 O7B C09 C08 SING Y N 15 O7B C09 C03 SING N N 16 O7B C08 C06 SING N N 17 O7B C21 C22 SING N N 18 O7B N05 C06 SING N N 19 O7B N05 C15 SING N N 20 O7B C06 O07 DOUB N N 21 O7B C15 C16 SING N N 22 O7B C19 C18 SING N N 23 O7B C22 N17 SING N N 24 O7B C16 N17 SING N N 25 O7B C18 N17 SING N N 26 O7B C01 H1 SING N N 27 O7B C01 H2 SING N N 28 O7B C02 H3 SING N N 29 O7B C02 H4 SING N N 30 O7B C03 H5 SING N N 31 O7B C04 H6 SING N N 32 O7B C04 H7 SING N N 33 O7B C11 H8 SING N N 34 O7B C12 H9 SING N N 35 O7B C13 H10 SING N N 36 O7B C14 H11 SING N N 37 O7B C14 H12 SING N N 38 O7B C15 H13 SING N N 39 O7B C16 H14 SING N N 40 O7B C16 H15 SING N N 41 O7B C18 H16 SING N N 42 O7B C18 H17 SING N N 43 O7B C19 H18 SING N N 44 O7B C19 H19 SING N N 45 O7B C20 H20 SING N N 46 O7B C21 H21 SING N N 47 O7B C21 H22 SING N N 48 O7B C22 H23 SING N N 49 O7B C22 H24 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 O7B 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-/m1/s1" O7B InChIKey InChI 1.03 CPZBLNMUGSZIPR-NVXWUHKLSA-N O7B SMILES_CANONICAL CACTVS 3.385 "O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5" O7B SMILES CACTVS 3.385 "O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC5" O7B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c3c(c1)C(=O)N(C[C@H]3CCC2)[C@@H]4CN5CCC4CC5" O7B SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c3c(c1)C(=O)N(CC3CCC2)C4CN5CCC4CC5" # _pdbx_chem_comp_identifier.comp_id O7B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{a}~{S})-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 O7B "Create component" 2020-02-17 PDBE O7B "Initial release" 2020-03-04 RCSB O7B "Modify synonyms" 2020-03-03 PDBE O7B "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 O7B Palonosetron ? ? 2 O7B Aloxi ? ? ##