data_CTI # _chem_comp.id CTI _chem_comp.name "1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms chelerythrine _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2010-12-21 _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 348.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CTI _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 3ARW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 CTI C1 C1 C 0 1 Y N N 20.189 -9.914 22.482 2.895 0.937 -0.242 C1 CTI 1 CTI C2 C2 C 0 1 Y N N 18.924 -9.827 21.859 2.000 -0.098 0.029 C2 CTI 2 CTI C3 C3 C 0 1 Y N N 18.758 -10.361 20.601 2.516 -1.417 0.131 C3 CTI 3 CTI C4 C4 C 0 1 Y N N 19.878 -10.942 19.977 3.901 -1.627 0.187 C4 CTI 4 CTI C5 C5 C 0 1 Y N N 17.861 -9.261 22.542 0.566 0.100 0.242 C5 CTI 5 CTI C6 C6 C 0 1 Y N N 16.570 -9.207 22.001 -0.262 -1.047 0.163 C6 CTI 6 CTI C7 C7 C 0 1 Y N N 16.401 -9.747 20.727 0.296 -2.332 0.097 C7 CTI 7 CTI C8 C8 C 0 1 Y N N 17.496 -10.303 20.015 1.634 -2.519 0.119 C8 CTI 8 CTI N9 N9 N 1 1 Y N N 18.122 -8.786 23.846 0.005 1.260 0.586 N9 CTI 9 CTI C10 C10 C 0 1 Y N N 15.524 -8.644 22.754 -1.713 -0.856 0.108 C10 CTI 10 CTI C11 C11 C 0 1 Y N N 15.804 -8.151 24.049 -2.204 0.468 0.239 C11 CTI 11 CTI C12 C12 C 0 1 Y N N 17.078 -8.233 24.579 -1.283 1.494 0.507 C12 CTI 12 CTI C13 C13 C 0 1 N N N 19.475 -8.853 24.473 0.794 2.330 1.204 C13 CTI 13 CTI C14 C14 C 0 1 Y N N 13.519 -7.468 24.340 -4.441 -0.364 -0.066 C14 CTI 14 CTI C15 C15 C 0 1 Y N N 13.196 -7.943 23.054 -3.947 -1.664 -0.144 C15 CTI 15 CTI C16 C16 C 0 1 Y N N 14.208 -8.536 22.282 -2.605 -1.912 -0.063 C16 CTI 16 CTI C17 C17 C 0 1 Y N N 14.810 -7.570 24.856 -3.582 0.706 0.118 C17 CTI 17 CTI O18 O18 O 0 1 N N N 15.088 -7.026 26.121 -4.072 1.972 0.180 O18 CTI 18 CTI C19 C19 C 0 1 N N N 15.314 -7.736 27.392 -4.176 2.689 -1.051 C19 CTI 19 CTI O20 O20 O 0 1 N N N 12.572 -6.875 25.125 -5.779 -0.145 -0.171 O20 CTI 20 CTI C21 C21 C 0 1 N N N 12.348 -7.573 26.372 -6.611 -1.291 -0.360 C21 CTI 21 CTI C22 C22 C 0 1 Y N N 21.295 -10.496 21.867 4.254 0.709 -0.253 C22 CTI 22 CTI C23 C23 C 0 1 Y N N 21.137 -11.004 20.578 4.762 -0.575 -0.012 C23 CTI 23 CTI O24 O24 O 0 1 N N N 22.622 -10.654 22.271 5.312 1.543 -0.462 O24 CTI 24 CTI C25 C25 C 0 1 N N N 23.214 -11.611 21.323 6.450 0.714 -0.734 C25 CTI 25 CTI O26 O26 O 0 1 N N N 22.363 -11.493 20.145 6.122 -0.493 -0.029 O26 CTI 26 CTI H1 H1 H 0 1 N N N 20.303 -9.512 23.478 2.547 1.924 -0.513 H1 CTI 27 CTI H4 H4 H 0 1 N N N 19.758 -11.359 18.988 4.290 -2.616 0.389 H4 CTI 28 CTI H7 H7 H 0 1 N N N 15.421 -9.742 20.274 -0.354 -3.192 0.025 H7 CTI 29 CTI H8 H8 H 0 1 N N N 17.350 -10.683 19.015 2.034 -3.522 0.126 H8 CTI 30 CTI H12 H12 H 0 1 N N N 17.265 -7.862 25.576 -1.635 2.504 0.653 H12 CTI 31 CTI H13 H13 H 0 1 N N N 19.432 -8.425 25.485 1.203 2.975 0.426 H13 CTI 32 CTI H13A H13A H 0 0 N N N 19.800 -9.902 24.532 0.155 2.917 1.863 H13A CTI 33 CTI H13B H13B H 0 0 N N N 20.190 -8.281 23.863 1.609 1.894 1.781 H13B CTI 34 CTI H15 H15 H 0 1 N N N 12.191 -7.853 22.670 -4.633 -2.488 -0.271 H15 CTI 35 CTI H16 H16 H 0 1 N N N 13.967 -8.918 21.301 -2.241 -2.927 -0.131 H16 CTI 36 CTI H19 H19 H 0 1 N N N 15.506 -7.005 28.192 -3.188 2.779 -1.503 H19 CTI 37 CTI H19A H19A H 0 0 N N N 14.423 -8.329 27.644 -4.838 2.151 -1.730 H19A CTI 38 CTI H19B H19B H 0 0 N N N 16.182 -8.404 27.289 -4.580 3.683 -0.860 H19B CTI 39 CTI H21 H21 H 0 1 N N N 11.578 -7.046 26.954 -6.325 -1.801 -1.280 H21 CTI 40 CTI H21A H21A H 0 0 N N N 12.011 -8.599 26.162 -6.491 -1.970 0.484 H21A CTI 41 CTI H21B H21B H 0 0 N N N 13.285 -7.605 26.948 -7.653 -0.976 -0.428 H21B CTI 42 CTI H25 H25 H 0 1 N N N 24.259 -11.357 21.093 6.549 0.525 -1.803 H25 CTI 43 CTI H25A H25A H 0 0 N N N 23.206 -12.635 21.725 7.361 1.162 -0.335 H25A CTI 44 # # 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 CTI C1 C2 DOUB Y N 1 CTI C1 C22 SING Y N 2 CTI C2 C3 SING Y N 3 CTI C2 C5 SING Y N 4 CTI C3 C4 DOUB Y N 5 CTI C3 C8 SING Y N 6 CTI C4 C23 SING Y N 7 CTI C5 C6 DOUB Y N 8 CTI C5 N9 SING Y N 9 CTI C6 C7 SING Y N 10 CTI C6 C10 SING Y N 11 CTI C7 C8 DOUB Y N 12 CTI N9 C12 DOUB Y N 13 CTI N9 C13 SING N N 14 CTI C10 C11 DOUB Y N 15 CTI C10 C16 SING Y N 16 CTI C11 C12 SING Y N 17 CTI C11 C17 SING Y N 18 CTI C14 C15 SING Y N 19 CTI C14 C17 DOUB Y N 20 CTI C14 O20 SING N N 21 CTI C15 C16 DOUB Y N 22 CTI C17 O18 SING N N 23 CTI O18 C19 SING N N 24 CTI O20 C21 SING N N 25 CTI C22 C23 DOUB Y N 26 CTI C22 O24 SING N N 27 CTI C23 O26 SING N N 28 CTI O24 C25 SING N N 29 CTI C25 O26 SING N N 30 CTI C1 H1 SING N N 31 CTI C4 H4 SING N N 32 CTI C7 H7 SING N N 33 CTI C8 H8 SING N N 34 CTI C12 H12 SING N N 35 CTI C13 H13 SING N N 36 CTI C13 H13A SING N N 37 CTI C13 H13B SING N N 38 CTI C15 H15 SING N N 39 CTI C16 H16 SING N N 40 CTI C19 H19 SING N N 41 CTI C19 H19A SING N N 42 CTI C19 H19B SING N N 43 CTI C21 H21 SING N N 44 CTI C21 H21A SING N N 45 CTI C21 H21B SING N N 46 CTI C25 H25 SING N N 47 CTI C25 H25A SING N N 48 # # 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 CTI SMILES ACDLabs 12.01 "O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c(OC)c(OC)cc5" CTI SMILES_CANONICAL CACTVS 3.370 "COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC" CTI SMILES CACTVS 3.370 "COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC" CTI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5" CTI SMILES "OpenEye OEToolkits" 1.7.0 "C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5" CTI InChI InChI 1.03 "InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1" CTI InChIKey InChI 1.03 LLEJIEBFSOEYIV-UHFFFAOYSA-N # # 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 CTI "SYSTEMATIC NAME" ACDLabs 12.01 "1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium" CTI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-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 CTI "Create component" 2010-12-21 PDBJ CTI "Modify aromatic_flag" 2011-06-04 RCSB CTI "Modify descriptor" 2011-06-04 RCSB CTI "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CTI _pdbx_chem_comp_synonyms.name chelerythrine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##