data_SYT # _chem_comp.id SYT _chem_comp.name "(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-05-29 _chem_comp.pdbx_modified_date 2019-08-09 _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 338.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SYT _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 6P3O _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 SYT C07 C1 C 0 1 N N N 68.742 40.558 7.562 -0.458 2.206 -1.145 C07 SYT 1 SYT N7 N1 N 1 1 N N S 68.994 41.992 7.689 0.284 1.203 -0.370 N7 SYT 2 SYT C8 C2 C 0 1 N N N 68.864 42.408 9.116 1.670 1.222 -0.811 C8 SYT 3 SYT C8A C3 C 0 1 Y N N 67.418 42.536 9.570 2.441 0.055 -0.269 C8A SYT 4 SYT C9 C4 C 0 1 Y N N 67.076 42.577 10.912 3.829 0.077 -0.274 C9 SYT 5 SYT O18 O1 O 0 1 N N N 67.862 42.528 12.026 4.684 1.034 -0.700 O18 SYT 6 SYT C15 C5 C 0 1 N N N 66.999 42.573 13.245 5.959 0.703 -0.111 C15 SYT 7 SYT O19 O2 O 0 1 N N N 65.621 42.714 12.682 5.889 -0.724 0.095 O19 SYT 8 SYT C10 C6 C 0 1 Y N N 65.678 42.693 11.320 4.573 -1.007 0.216 C10 SYT 9 SYT C11 C7 C 0 1 Y N N 64.640 42.763 10.391 3.940 -2.134 0.720 C11 SYT 10 SYT C12 C8 C 0 1 Y N N 64.960 42.722 9.026 2.553 -2.137 0.723 C12 SYT 11 SYT C12A C9 C 0 0 Y N N 66.288 42.620 8.581 1.814 -1.065 0.246 C12A SYT 12 SYT C13 C10 C 0 1 N N N 66.560 42.582 7.091 0.312 -1.143 0.319 C13 SYT 13 SYT C13A C11 C 0 0 N N S 68.068 42.720 6.767 -0.336 -0.106 -0.602 C13A SYT 14 SYT C13B C12 C 0 0 Y N N 68.499 44.147 6.623 -1.801 -0.013 -0.221 C13B SYT 15 SYT C4A C13 C 0 1 Y N N 69.981 44.439 6.594 -2.245 0.939 0.669 C4A SYT 16 SYT C5 C14 C 0 1 N N N 71.000 43.337 6.733 -1.311 1.944 1.299 C5 SYT 17 SYT C6 C15 C 0 1 N N N 70.420 42.036 7.292 0.148 1.532 1.052 C6 SYT 18 SYT C1 C16 C 0 1 Y N N 67.571 45.193 6.492 -2.672 -0.929 -0.806 C1 SYT 19 SYT C2 C17 C 0 1 Y N N 68.096 46.470 6.351 -4.012 -0.857 -0.458 C2 SYT 20 SYT O16 O3 O 0 1 N N N 67.451 47.655 6.217 -5.062 -1.605 -0.862 O16 SYT 21 SYT C14 C18 C 0 1 N N N 68.438 48.706 6.164 -6.237 -0.851 -0.497 C14 SYT 22 SYT O17 O4 O 0 1 N N N 69.727 48.075 6.185 -5.801 -0.041 0.615 O17 SYT 23 SYT C3 C19 C 0 1 Y N N 69.534 46.738 6.331 -4.467 0.109 0.453 C3 SYT 24 SYT C4 C20 C 0 1 Y N N 70.476 45.733 6.451 -3.592 1.017 1.027 C4 SYT 25 SYT H1 H1 H 0 1 N N N 69.415 40.006 8.234 -0.399 1.962 -2.206 H1 SYT 26 SYT H2 H2 H 0 1 N N N 67.698 40.344 7.833 -1.502 2.208 -0.831 H2 SYT 27 SYT H3 H3 H 0 1 N N N 68.923 40.245 6.523 -0.025 3.191 -0.974 H3 SYT 28 SYT H4 H4 H 0 1 N N N 69.364 41.658 9.746 1.698 1.192 -1.900 H4 SYT 29 SYT H5 H5 H 0 1 N N N 69.359 43.382 9.243 2.138 2.146 -0.470 H5 SYT 30 SYT H6 H6 H 0 1 N N N 67.093 41.646 13.830 6.771 0.951 -0.795 H6 SYT 31 SYT H7 H7 H 0 1 N N N 63.613 42.847 10.715 4.504 -2.975 1.095 H7 SYT 32 SYT H8 H8 H 0 1 N N N 64.164 42.770 8.298 2.032 -3.001 1.108 H8 SYT 33 SYT H9 H9 H 0 1 N N N 66.017 43.410 6.611 -0.009 -2.140 0.017 H9 SYT 34 SYT H10 H10 H 0 1 N N N 66.198 41.624 6.689 -0.007 -0.960 1.344 H10 SYT 35 SYT H11 H11 H 0 1 N N N 68.200 42.260 5.776 -0.219 -0.399 -1.645 H11 SYT 36 SYT H12 H12 H 0 1 N N N 71.426 43.130 5.740 -1.494 2.928 0.866 H12 SYT 37 SYT H13 H13 H 0 1 N N N 71.796 43.682 7.409 -1.495 1.985 2.372 H13 SYT 38 SYT H14 H14 H 0 1 N N N 70.563 41.264 6.522 0.397 0.669 1.670 H14 SYT 39 SYT H15 H15 H 0 1 N N N 71.010 41.778 8.184 0.812 2.362 1.292 H15 SYT 40 SYT H16 H16 H 0 1 N N N 66.506 45.013 6.501 -2.316 -1.671 -1.506 H16 SYT 41 SYT H17 H17 H 0 1 N N N 68.329 49.371 7.034 -6.559 -0.220 -1.326 H17 SYT 42 SYT H18 H18 H 0 1 N N N 71.536 45.940 6.435 -3.941 1.760 1.728 H18 SYT 43 SYT H19 H19 H 0 1 N N N 67.256 43.434 13.879 6.088 1.223 0.838 H19 SYT 44 SYT H20 H20 H 0 1 N N N 68.319 49.290 5.239 -7.041 -1.520 -0.191 H20 SYT 45 # # 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 SYT C14 O17 SING N N 1 SYT C14 O16 SING N N 2 SYT O17 C3 SING N N 3 SYT O16 C2 SING N N 4 SYT C3 C2 DOUB Y N 5 SYT C3 C4 SING Y N 6 SYT C2 C1 SING Y N 7 SYT C4 C4A DOUB Y N 8 SYT C1 C13B DOUB Y N 9 SYT C4A C13B SING Y N 10 SYT C4A C5 SING N N 11 SYT C13B C13A SING N N 12 SYT C5 C6 SING N N 13 SYT C13A C13 SING N N 14 SYT C13A N7 SING N N 15 SYT C13 C12A SING N N 16 SYT C6 N7 SING N N 17 SYT C07 N7 SING N N 18 SYT N7 C8 SING N N 19 SYT C12A C12 DOUB Y N 20 SYT C12A C8A SING Y N 21 SYT C12 C11 SING Y N 22 SYT C8 C8A SING N N 23 SYT C8A C9 DOUB Y N 24 SYT C11 C10 DOUB Y N 25 SYT C9 C10 SING Y N 26 SYT C9 O18 SING N N 27 SYT C10 O19 SING N N 28 SYT O18 C15 SING N N 29 SYT O19 C15 SING N N 30 SYT C07 H1 SING N N 31 SYT C07 H2 SING N N 32 SYT C07 H3 SING N N 33 SYT C8 H4 SING N N 34 SYT C8 H5 SING N N 35 SYT C15 H6 SING N N 36 SYT C11 H7 SING N N 37 SYT C12 H8 SING N N 38 SYT C13 H9 SING N N 39 SYT C13 H10 SING N N 40 SYT C13A H11 SING N N 41 SYT C5 H12 SING N N 42 SYT C5 H13 SING N N 43 SYT C6 H14 SING N N 44 SYT C6 H15 SING N N 45 SYT C1 H16 SING N N 46 SYT C14 H17 SING N N 47 SYT C4 H18 SING N N 48 SYT C15 H19 SING N N 49 SYT C14 H20 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 SYT SMILES ACDLabs 12.01 "C[N+]34Cc2c1c(OCO1)ccc2CC3c5c(CC4)cc6c(c5)OCO6" SYT InChI InChI 1.03 "InChI=1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1" SYT InChIKey InChI 1.03 GBUUKFRQPCPYPW-KKSFZXQISA-N SYT SMILES_CANONICAL CACTVS 3.385 C[N@@+]12CCc3cc4OCOc4cc3[C@@H]1Cc5ccc6OCOc6c5C2 SYT SMILES CACTVS 3.385 C[N+]12CCc3cc4OCOc4cc3[CH]1Cc5ccc6OCOc6c5C2 SYT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[N@@+]12CCc3cc4c(cc3[C@@H]1Cc5ccc6c(c5C2)OCO6)OCO4" SYT SMILES "OpenEye OEToolkits" 2.0.7 "C[N+]12CCc3cc4c(cc3C1Cc5ccc6c(c5C2)OCO6)OCO4" # _pdbx_chem_comp_identifier.comp_id SYT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-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 SYT "Create component" 2019-05-29 RCSB SYT "Initial release" 2019-08-14 RCSB ##