data_SAU # _chem_comp.id SAU _chem_comp.name "13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H14 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Sanguinarine _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2010-07-25 _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 332.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SAU _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 3NX5 _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 SAU N N N 1 1 Y N N -8.276 1.942 11.914 0.272 1.266 0.454 N SAU 1 SAU C1 C1 C 0 1 N N N -12.204 5.411 7.513 -6.164 1.045 -0.080 C1 SAU 2 SAU O1 O1 O 0 1 N N N -11.805 5.037 8.877 -5.011 1.577 -0.747 O1 SAU 3 SAU C2 C2 C 0 1 Y N N -10.700 3.682 7.411 -4.523 -0.488 -0.084 C2 SAU 4 SAU O2 O2 O 0 1 N N N -11.544 4.444 6.639 -5.875 -0.356 -0.169 O2 SAU 5 SAU C3 C3 C 0 1 Y N N -10.858 4.048 8.820 -3.969 0.755 -0.434 C3 SAU 6 SAU O3 O3 O 0 1 N N N -4.050 -2.126 13.465 5.912 -0.024 -0.469 O3 SAU 7 SAU C4 C4 C 0 1 Y N N -9.790 2.715 7.026 -3.706 -1.539 0.247 C4 SAU 8 SAU O4 O4 O 0 1 N N N -5.468 -0.580 14.440 4.601 1.703 -0.200 O4 SAU 9 SAU C5 C5 C 0 1 Y N N -9.029 2.112 8.031 -2.313 -1.370 0.224 C5 SAU 10 SAU C6 C6 C 0 1 Y N N -9.181 2.468 9.490 -1.758 -0.082 0.011 C6 SAU 11 SAU C7 C7 C 0 1 Y N N -10.112 3.458 9.843 -2.609 0.949 -0.394 C7 SAU 12 SAU C8 C8 C 0 1 Y N N -8.121 1.146 7.631 -1.461 -2.487 0.361 C8 SAU 13 SAU C9 C9 C 0 1 Y N N -7.310 0.475 8.538 -0.117 -2.342 0.324 C9 SAU 14 SAU C10 C10 C 0 1 Y N N -8.299 1.744 10.487 -0.323 0.097 0.237 C10 SAU 15 SAU C12 C12 C 0 1 Y N N -7.457 1.232 12.719 1.562 1.459 0.308 C12 SAU 16 SAU C13 C13 C 0 1 Y N N -6.570 0.266 12.239 2.444 0.395 0.056 C13 SAU 17 SAU C14 C14 C 0 1 Y N N -6.471 -0.029 10.785 1.920 -0.924 0.031 C14 SAU 18 SAU C15 C15 C 0 1 Y N N -7.367 0.728 9.899 0.475 -1.076 0.209 C15 SAU 19 SAU C18 C18 C 0 1 Y N N -5.586 -0.988 10.271 2.778 -2.006 -0.157 C18 SAU 20 SAU C19 C19 C 0 1 Y N N -4.733 -1.737 11.090 4.117 -1.791 -0.330 C19 SAU 21 SAU C20 C20 C 0 1 Y N N -4.760 -1.516 12.468 4.645 -0.504 -0.325 C20 SAU 22 SAU C21 C21 C 0 1 Y N N -5.654 -0.537 13.087 3.815 0.594 -0.147 C21 SAU 23 SAU C23 C23 C 0 1 N N N -4.662 -1.753 14.730 5.935 1.285 0.114 C23 SAU 24 SAU C25 C25 C 0 1 N N N -9.147 2.908 12.585 -0.474 2.406 0.993 C25 SAU 25 SAU H1 H1 H 0 1 N N N -13.297 5.362 7.397 -6.202 1.377 0.957 H1 SAU 26 SAU H1A H1A H 0 1 N N N -11.882 6.436 7.277 -7.078 1.298 -0.613 H1A SAU 27 SAU H4 H4 H 0 1 N N N -9.672 2.437 5.989 -4.131 -2.492 0.529 H4 SAU 28 SAU H7 H7 H 0 1 N N N -10.247 3.754 10.873 -2.215 1.895 -0.738 H7 SAU 29 SAU H8 H8 H 0 1 N N N -8.041 0.907 6.581 -1.891 -3.468 0.492 H8 SAU 30 SAU H9 H9 H 0 1 N N N -6.615 -0.266 8.171 0.506 -3.222 0.384 H9 SAU 31 SAU H12 H12 H 0 1 N N N -7.489 1.420 13.782 1.949 2.464 0.387 H12 SAU 32 SAU H18 H18 H 0 1 N N N -5.562 -1.155 9.204 2.390 -3.015 -0.166 H18 SAU 33 SAU H19 H19 H 0 1 N N N -4.066 -2.472 10.664 4.776 -2.634 -0.476 H19 SAU 34 SAU H23 H23 H 0 1 N N N -5.287 -2.571 15.118 6.089 1.233 1.192 H23 SAU 35 SAU H23A H23A H 0 0 N N N -3.894 -1.523 15.483 6.677 1.920 -0.366 H23A SAU 36 SAU H25 H25 H 0 1 N N N -8.955 2.885 13.668 -0.336 2.453 2.073 H25 SAU 37 SAU H25A H25A H 0 0 N N N -8.942 3.917 12.197 -0.109 3.327 0.539 H25A SAU 38 SAU H25B H25B H 0 0 N N N -10.199 2.648 12.394 -1.534 2.286 0.767 H25B SAU 39 # # 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 SAU N C10 DOUB Y N 1 SAU N C12 SING Y N 2 SAU N C25 SING N N 3 SAU C1 O1 SING N N 4 SAU C1 O2 SING N N 5 SAU O1 C3 SING N N 6 SAU C2 O2 SING N N 7 SAU C2 C3 DOUB Y N 8 SAU C2 C4 SING Y N 9 SAU C3 C7 SING Y N 10 SAU O3 C20 SING N N 11 SAU O3 C23 SING N N 12 SAU C4 C5 DOUB Y N 13 SAU O4 C21 SING N N 14 SAU O4 C23 SING N N 15 SAU C5 C6 SING Y N 16 SAU C5 C8 SING Y N 17 SAU C6 C7 DOUB Y N 18 SAU C6 C10 SING Y N 19 SAU C8 C9 DOUB Y N 20 SAU C9 C15 SING Y N 21 SAU C10 C15 SING Y N 22 SAU C12 C13 DOUB Y N 23 SAU C13 C14 SING Y N 24 SAU C13 C21 SING Y N 25 SAU C14 C15 DOUB Y N 26 SAU C14 C18 SING Y N 27 SAU C18 C19 DOUB Y N 28 SAU C19 C20 SING Y N 29 SAU C20 C21 DOUB Y N 30 SAU C1 H1 SING N N 31 SAU C1 H1A SING N N 32 SAU C4 H4 SING N N 33 SAU C7 H7 SING N N 34 SAU C8 H8 SING N N 35 SAU C9 H9 SING N N 36 SAU C12 H12 SING N N 37 SAU C18 H18 SING N N 38 SAU C19 H19 SING N N 39 SAU C23 H23 SING N N 40 SAU C23 H23A SING N N 41 SAU C25 H25 SING N N 42 SAU C25 H25A SING N N 43 SAU C25 H25B SING N N 44 # # 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 SAU SMILES ACDLabs 12.01 "O1c3c(OC1)c2c[n+](c5c(c2cc3)ccc6cc4OCOc4cc56)C" SAU SMILES_CANONICAL CACTVS 3.370 C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 SAU SMILES CACTVS 3.370 C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 SAU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[n+]1cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)OCO6" SAU SMILES "OpenEye OEToolkits" 1.7.0 "C[n+]1cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)OCO6" SAU InChI InChI 1.03 "InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1" SAU InChIKey InChI 1.03 INVGWHRKADIJHF-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id SAU _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 "13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-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 SAU "Create component" 2010-07-25 PDBJ SAU "Modify aromatic_flag" 2011-06-04 RCSB SAU "Modify descriptor" 2011-06-04 RCSB SAU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SAU _pdbx_chem_comp_synonyms.name Sanguinarine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##