data_SN7 # _chem_comp.id SN7 _chem_comp.name "4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]BENZAMIDO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C29 H29 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SN7167 _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 491.587 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SN7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 328D _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 SN7 C1 C1 C 0 1 Y N N 7.460 17.710 17.588 -9.422 0.110 -0.188 C1 SN7 1 SN7 C2 C2 C 0 1 Y N N 8.864 17.794 17.306 -8.779 1.264 0.135 C2 SN7 2 SN7 C3 C3 C 0 1 Y N N 9.366 18.489 16.197 -7.378 1.277 0.259 C3 SN7 3 SN7 C4 C4 C 0 1 Y N N 8.435 19.110 15.346 -6.653 0.082 0.040 C4 SN7 4 SN7 C5 C5 C 0 1 Y N N 7.057 19.015 15.655 -7.336 -1.097 -0.289 C5 SN7 5 SN7 C6 C6 C 0 1 Y N N 6.519 18.338 16.744 -8.710 -1.075 -0.402 C6 SN7 6 SN7 N7 N7 N 1 1 Y N N 10.727 18.577 15.884 -6.729 2.403 0.577 N7 SN7 7 SN7 C8 C8 C 0 1 Y N N 11.137 19.276 14.748 -5.422 2.435 0.698 C8 SN7 8 SN7 C9 C9 C 0 1 Y N N 10.211 19.900 13.905 -4.640 1.304 0.504 C9 SN7 9 SN7 C10 C10 C 0 1 Y N N 8.850 19.819 14.176 -5.244 0.102 0.172 C10 SN7 10 SN7 N11 N11 N 0 1 N N N 7.920 20.383 13.325 -4.489 -1.046 -0.029 N11 SN7 11 SN7 C12 C12 C 0 1 Y N N 7.972 20.999 12.106 -3.100 -0.968 -0.068 C12 SN7 12 SN7 C13 C13 C 0 1 Y N N 9.062 21.104 11.258 -2.331 -1.992 0.484 C13 SN7 13 SN7 C14 C14 C 0 1 Y N N 8.929 21.787 10.055 -0.969 -1.927 0.452 C14 SN7 14 SN7 C15 C15 C 0 1 Y N N 7.687 22.382 9.709 -0.332 -0.829 -0.138 C15 SN7 15 SN7 C16 C16 C 0 1 Y N N 6.564 22.269 10.580 -1.102 0.208 -0.692 C16 SN7 16 SN7 C17 C17 C 0 1 Y N N 6.760 21.574 11.753 -2.486 0.129 -0.657 C17 SN7 17 SN7 C18 C18 C 0 1 N N N 7.606 23.070 8.478 1.137 -0.759 -0.174 C18 SN7 18 SN7 O19 O19 O 0 1 N N N 6.527 23.436 7.956 1.688 0.245 -0.583 O19 SN7 19 SN7 N20 N20 N 0 1 N N N 8.740 23.330 7.873 1.872 -1.807 0.248 N20 SN7 20 SN7 C21 C21 C 0 1 Y N N 8.834 23.972 6.730 3.270 -1.719 0.268 C21 SN7 21 SN7 C22 C22 C 0 1 Y N N 9.956 23.616 6.000 4.040 -2.832 -0.046 C22 SN7 22 SN7 C23 C23 C 0 1 Y N N 10.175 24.252 4.783 5.417 -2.745 -0.027 C23 SN7 23 SN7 C24 C24 C 0 1 Y N N 9.298 25.263 4.260 6.034 -1.546 0.307 C24 SN7 24 SN7 C25 C25 C 0 1 Y N N 8.157 25.601 5.012 5.263 -0.435 0.626 C25 SN7 25 SN7 C26 C26 C 0 1 Y N N 7.935 24.952 6.238 3.886 -0.520 0.602 C26 SN7 26 SN7 N27 N27 N 0 1 N N N 9.453 25.943 3.087 7.430 -1.458 0.327 N27 SN7 27 SN7 C28 C28 C 0 1 Y N N 10.512 25.902 2.256 8.053 -0.229 0.133 C28 SN7 28 SN7 C29 C29 C 0 1 Y N N 10.461 26.719 1.142 7.442 0.772 -0.622 C29 SN7 29 SN7 C30 C30 C 0 1 Y N N 11.532 26.723 0.225 8.090 1.978 -0.785 C30 SN7 30 SN7 N31 N31 N 1 1 Y N N 12.641 25.917 0.412 9.277 2.187 -0.247 N31 SN7 31 SN7 C32 C32 C 0 1 Y N N 12.693 25.100 1.515 9.888 1.266 0.474 C32 SN7 32 SN7 C33 C33 C 0 1 Y N N 11.649 25.100 2.410 9.305 0.035 0.689 C33 SN7 33 SN7 C34 C34 C 0 1 N N N 13.790 25.881 -0.513 9.933 3.481 -0.450 C34 SN7 34 SN7 C35 C35 C 0 1 N N N 11.833 17.947 16.640 -7.496 3.632 0.796 C35 SN7 35 SN7 N36 N36 N 0 1 N N N 5.073 18.373 16.874 -9.396 -2.246 -0.733 N36 SN7 36 SN7 N37 N37 N 0 1 N N N 5.196 22.794 10.383 -0.480 1.303 -1.279 N37 SN7 37 SN7 H1 H1 H 0 1 N N N 7.097 17.153 18.468 -10.498 0.109 -0.281 H1 SN7 38 SN7 H2 H2 H 0 1 N N N 9.591 17.301 17.972 -9.344 2.170 0.296 H2 SN7 39 SN7 H5 H5 H 0 1 N N N 6.336 19.514 14.985 -6.790 -2.014 -0.454 H5 SN7 40 SN7 H8 H8 H 0 1 N N N 12.212 19.336 14.512 -4.942 3.367 0.956 H8 SN7 41 SN7 H9 H9 H 0 1 N N N 10.556 20.460 13.019 -3.567 1.362 0.610 H9 SN7 42 SN7 HN1 HN1 H 0 1 N N N 7.442 21.064 13.914 -4.930 -1.903 -0.143 HN1 SN7 43 SN7 H13 H13 H 0 1 N N N 10.026 20.648 11.538 -2.817 -2.842 0.941 H13 SN7 44 SN7 H14 H14 H 0 1 N N N 9.800 21.856 9.381 -0.381 -2.724 0.882 H14 SN7 45 SN7 H17 H17 H 0 1 N N N 5.905 21.473 12.442 -3.084 0.920 -1.084 H17 SN7 46 SN7 HN2 HN2 H 0 1 N N N 9.601 23.013 8.318 1.433 -2.622 0.538 HN2 SN7 47 SN7 H22 H22 H 0 1 N N N 10.653 22.849 6.376 3.561 -3.764 -0.306 H22 SN7 48 SN7 H23 H23 H 0 1 N N N 11.070 23.945 4.216 6.016 -3.610 -0.272 H23 SN7 49 SN7 H25 H25 H 0 1 N N N 7.447 26.362 4.646 5.742 0.497 0.886 H25 SN7 50 SN7 H26 H26 H 0 1 N N N 7.039 25.216 6.824 3.287 0.345 0.846 H26 SN7 51 SN7 HN7 HN7 H 0 1 N N N 9.310 26.927 3.311 7.964 -2.255 0.476 HN7 SN7 52 SN7 H29 H29 H 0 1 N N N 9.576 27.359 0.986 6.473 0.606 -1.069 H29 SN7 53 SN7 H30 H30 H 0 1 N N N 11.501 27.375 -0.664 7.624 2.759 -1.368 H30 SN7 54 SN7 H32 H32 H 0 1 N N N 13.567 24.448 1.680 10.857 1.478 0.901 H32 SN7 55 SN7 H33 H33 H 0 1 N N N 11.726 24.431 3.284 9.811 -0.715 1.280 H33 SN7 56 SN7 H341 1H34 H 0 0 N N N 14.683 25.231 -0.362 10.549 3.439 -1.349 H341 SN7 57 SN7 H342 2H34 H 0 0 N N N 13.388 25.658 -1.529 9.176 4.258 -0.564 H342 SN7 58 SN7 H343 3H34 H 0 0 N N N 14.158 26.927 -0.622 10.561 3.710 0.411 H343 SN7 59 SN7 H351 1H35 H 0 0 N N N 12.917 18.017 16.390 -7.599 4.169 -0.148 H351 SN7 60 SN7 H352 2H35 H 0 0 N N N 11.729 18.290 17.695 -8.484 3.380 1.181 H352 SN7 61 SN7 H353 3H35 H 0 0 N N N 11.593 16.859 16.702 -6.974 4.263 1.516 H353 SN7 62 SN7 H361 1H36 H 0 0 N N N 4.393 18.826 16.264 -10.363 -2.236 -0.814 H361 SN7 63 SN7 H362 2H36 H 0 0 N N N 4.890 18.738 17.808 -8.906 -3.070 -0.881 H362 SN7 64 SN7 H371 1H37 H 0 0 N N N 4.392 22.713 11.006 -0.996 2.094 -1.500 H371 SN7 65 SN7 H372 2H37 H 0 0 N N N 4.885 22.423 9.484 0.471 1.277 -1.468 H372 SN7 66 # # 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 SN7 C1 C2 DOUB Y N 1 SN7 C1 C6 SING Y N 2 SN7 C1 H1 SING N N 3 SN7 C2 C3 SING Y N 4 SN7 C2 H2 SING N N 5 SN7 C3 C4 DOUB Y N 6 SN7 C3 N7 SING Y N 7 SN7 C4 C5 SING Y N 8 SN7 C4 C10 SING Y N 9 SN7 C5 C6 DOUB Y N 10 SN7 C5 H5 SING N N 11 SN7 C6 N36 SING N N 12 SN7 N7 C8 DOUB Y N 13 SN7 N7 C35 SING N N 14 SN7 C8 C9 SING Y N 15 SN7 C8 H8 SING N N 16 SN7 C9 C10 DOUB Y N 17 SN7 C9 H9 SING N N 18 SN7 C10 N11 SING N N 19 SN7 N11 C12 SING N N 20 SN7 N11 HN1 SING N N 21 SN7 C12 C13 DOUB Y N 22 SN7 C12 C17 SING Y N 23 SN7 C13 C14 SING Y N 24 SN7 C13 H13 SING N N 25 SN7 C14 C15 DOUB Y N 26 SN7 C14 H14 SING N N 27 SN7 C15 C16 SING Y N 28 SN7 C15 C18 SING N N 29 SN7 C16 C17 DOUB Y N 30 SN7 C16 N37 SING N N 31 SN7 C17 H17 SING N N 32 SN7 C18 O19 DOUB N N 33 SN7 C18 N20 SING N N 34 SN7 N20 C21 SING N N 35 SN7 N20 HN2 SING N N 36 SN7 C21 C22 DOUB Y N 37 SN7 C21 C26 SING Y N 38 SN7 C22 C23 SING Y N 39 SN7 C22 H22 SING N N 40 SN7 C23 C24 DOUB Y N 41 SN7 C23 H23 SING N N 42 SN7 C24 C25 SING Y N 43 SN7 C24 N27 SING N N 44 SN7 C25 C26 DOUB Y N 45 SN7 C25 H25 SING N N 46 SN7 C26 H26 SING N N 47 SN7 N27 C28 SING N N 48 SN7 N27 HN7 SING N N 49 SN7 C28 C29 DOUB Y N 50 SN7 C28 C33 SING Y N 51 SN7 C29 C30 SING Y N 52 SN7 C29 H29 SING N N 53 SN7 C30 N31 DOUB Y N 54 SN7 C30 H30 SING N N 55 SN7 N31 C32 SING Y N 56 SN7 N31 C34 SING N N 57 SN7 C32 C33 DOUB Y N 58 SN7 C32 H32 SING N N 59 SN7 C33 H33 SING N N 60 SN7 C34 H341 SING N N 61 SN7 C34 H342 SING N N 62 SN7 C34 H343 SING N N 63 SN7 C35 H351 SING N N 64 SN7 C35 H352 SING N N 65 SN7 C35 H353 SING N N 66 SN7 N36 H361 SING N N 67 SN7 N36 H362 SING N N 68 SN7 N37 H371 SING N N 69 SN7 N37 H372 SING N N 70 # # 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 SN7 SMILES ACDLabs 10.04 "O=C(Nc2ccc(Nc1cc[n+](cc1)C)cc2)c3ccc(cc3N)Nc5c4c(ccc(c4)N)[n+](cc5)C" SN7 SMILES_CANONICAL CACTVS 3.341 "C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)cc1" SN7 SMILES CACTVS 3.341 "C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)cc1" SN7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3N)Nc4cc[n+](c5c4cc(cc5)N)C" SN7 SMILES "OpenEye OEToolkits" 1.5.0 "C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3N)Nc4cc[n+](c5c4cc(cc5)N)C" SN7 InChI InChI 1.03 "InChI=1S/C29H27N7O/c1-35-14-11-22(12-15-35)32-20-4-6-21(7-5-20)34-29(37)24-9-8-23(18-26(24)31)33-27-13-16-36(2)28-10-3-19(30)17-25(27)28/h3-18H,30H2,1-2H3,(H3,31,34,37)/p+2" SN7 InChIKey InChI 1.03 DOZAHXWWOPAJKW-UHFFFAOYSA-P # # 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 SN7 "SYSTEMATIC NAME" ACDLabs 10.04 "6-amino-4-{[3-amino-4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}-1-methylquinolinium" SN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-4-[(6-amino-1-methyl-quinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SN7 "Create component" 1999-07-08 RCSB SN7 "Modify descriptor" 2011-06-04 RCSB SN7 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SN7 _pdbx_chem_comp_synonyms.name SN7167 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##