data_SN6 # _chem_comp.id SN6 _chem_comp.name "1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLINIUM)AMINO)BENZAMIDO]ANILINO]PYRIDINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C29 H27 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SN6999 _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 461.558 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SN6 _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 144D _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 SN6 C1 C1 C 0 1 Y N N -0.823 22.912 41.342 -9.718 0.683 -0.165 C1 SN6 1 SN6 C2 C2 C 0 1 Y N N 0.308 22.128 41.064 -9.176 -0.417 0.427 C2 SN6 2 SN6 C3 C3 C 0 1 Y N N 0.729 21.135 41.969 -7.779 -0.535 0.532 C3 SN6 3 SN6 C4 C4 C 0 1 Y N N -0.017 20.908 43.082 -6.961 0.501 0.022 C4 SN6 4 SN6 C5 C5 C 0 1 Y N N -1.159 21.673 43.361 -7.552 1.617 -0.587 C5 SN6 5 SN6 C6 C6 C 0 1 Y N N -1.558 22.684 42.526 -8.910 1.698 -0.671 C6 SN6 6 SN6 N7 N7 N 1 1 Y N N 1.823 20.348 41.690 -7.220 -1.605 1.109 N7 SN6 7 SN6 C8 C8 C 0 1 Y N N 2.196 19.341 42.595 -5.918 -1.729 1.215 C8 SN6 8 SN6 C9 C9 C 0 1 Y N N 1.464 19.113 43.709 -5.048 -0.760 0.735 C9 SN6 9 SN6 C10 C10 C 0 1 Y N N 0.370 19.900 43.987 -5.555 0.376 0.124 C10 SN6 10 SN6 N11 N11 N 0 1 N N N -0.376 19.738 45.031 -4.712 1.363 -0.365 N11 SN6 11 SN6 C12 C12 C 0 1 Y N N -0.293 18.922 46.075 -3.337 1.149 -0.399 C12 SN6 12 SN6 C13 C13 C 0 1 Y N N 0.857 18.741 46.841 -2.465 2.185 -0.075 C13 SN6 13 SN6 C14 C14 C 0 1 Y N N 0.900 17.907 47.885 -1.105 1.977 -0.109 C14 SN6 14 SN6 C15 C15 C 0 1 Y N N -0.262 17.239 48.302 -0.600 0.724 -0.468 C15 SN6 15 SN6 C16 C16 C 0 1 Y N N -1.430 17.409 47.537 -1.478 -0.312 -0.798 C16 SN6 16 SN6 C17 C17 C 0 1 Y N N -1.481 18.264 46.493 -2.837 -0.099 -0.758 C17 SN6 17 SN6 C18 C18 C 0 1 N N N -0.276 16.347 49.416 0.858 0.498 -0.505 C18 SN6 18 SN6 O19 O19 O 0 1 N N N -1.210 15.748 49.973 1.621 1.402 -0.223 O19 SN6 19 SN6 N20 N20 N 0 1 N N N 0.874 16.329 50.112 1.343 -0.711 -0.852 N20 SN6 20 SN6 C21 C21 C 0 1 Y N N 1.022 15.408 51.086 2.719 -0.960 -0.777 C21 SN6 21 SN6 C22 C22 C 0 1 Y N N 2.287 15.217 51.643 3.322 -1.814 -1.692 C22 SN6 22 SN6 C23 C23 C 0 1 Y N N 2.483 14.303 52.687 4.678 -2.060 -1.618 C23 SN6 23 SN6 C24 C24 C 0 1 Y N N 1.404 13.581 53.174 5.440 -1.454 -0.627 C24 SN6 24 SN6 C25 C25 C 0 1 Y N N 0.134 13.762 52.618 4.837 -0.606 0.293 C25 SN6 25 SN6 C26 C26 C 0 1 Y N N -0.071 14.682 51.574 3.481 -0.355 0.214 C26 SN6 26 SN6 N27 N27 N 0 1 N N N 1.635 12.696 54.149 6.815 -1.704 -0.551 N27 SN6 27 SN6 C28 C28 C 0 1 Y N N 2.088 13.144 55.332 7.671 -0.736 -0.033 C28 SN6 28 SN6 C29 C29 C 0 1 Y N N 3.420 13.353 55.541 7.400 0.622 -0.202 C29 SN6 29 SN6 C30 C30 C 0 1 Y N N 3.848 13.787 56.794 8.270 1.550 0.332 C30 SN6 30 SN6 N31 N31 N 1 1 Y N N 2.896 14.018 57.768 9.351 1.166 0.985 N31 SN6 31 SN6 C32 C32 C 0 1 Y N N 1.581 13.798 57.490 9.642 -0.108 1.166 C32 SN6 32 SN6 C33 C33 C 0 1 Y N N 1.139 13.375 56.306 8.821 -1.098 0.669 C33 SN6 33 SN6 C34 C34 C 0 1 N N N 3.270 14.480 59.160 10.252 2.185 1.530 C34 SN6 34 SN6 C35 C35 C 0 1 N N N 2.646 20.521 40.507 -8.084 -2.664 1.637 C35 SN6 35 SN6 H1 H1 H 0 1 N N N -1.131 23.700 40.635 -10.792 0.769 -0.244 H1 SN6 36 SN6 H2 H2 H 0 1 N N N 0.869 22.293 40.128 -9.817 -1.195 0.814 H2 SN6 37 SN6 H5 H5 H 0 1 N N N -1.761 21.473 44.263 -6.935 2.409 -0.984 H5 SN6 38 SN6 H6 H6 H 0 1 N N N -2.437 23.291 42.796 -9.365 2.560 -1.137 H6 SN6 39 SN6 H8 H8 H 0 1 N N N 3.086 18.712 42.426 -5.511 -2.611 1.688 H8 SN6 40 SN6 H9 H9 H 0 1 N N N 1.756 18.292 44.385 -3.981 -0.891 0.836 H9 SN6 41 SN6 HN1 HN1 H 0 1 N N N -1.306 19.565 44.650 -5.080 2.202 -0.684 HN1 SN6 42 SN6 H13 H13 H 0 1 N N N 1.785 19.288 46.607 -2.856 3.153 0.203 H13 SN6 43 SN6 H14 H14 H 0 1 N N N 1.871 17.773 48.390 -0.429 2.781 0.143 H14 SN6 44 SN6 H16 H16 H 0 1 N N N -2.349 16.845 47.766 -1.091 -1.281 -1.077 H16 SN6 45 SN6 H17 H17 H 0 1 N N N -2.455 18.419 46.000 -3.516 -0.901 -1.008 H17 SN6 46 SN6 HN2 HN2 H 0 1 N N N 1.616 16.997 49.906 0.740 -1.407 -1.154 HN2 SN6 47 SN6 H22 H22 H 0 1 N N N 3.141 15.795 51.253 2.729 -2.284 -2.462 H22 SN6 48 SN6 H23 H23 H 0 1 N N N 3.484 14.152 53.124 5.146 -2.723 -2.330 H23 SN6 49 SN6 H25 H25 H 0 1 N N N -0.714 13.173 53.006 5.429 -0.135 1.063 H25 SN6 50 SN6 H26 H26 H 0 1 N N N -1.075 14.832 51.143 3.013 0.309 0.926 H26 SN6 51 SN6 HN7 HN7 H 0 1 N N N 2.272 11.979 53.800 7.172 -2.551 -0.860 HN7 SN6 52 SN6 H29 H29 H 0 1 N N N 4.132 13.175 54.718 6.520 0.943 -0.739 H29 SN6 53 SN6 H30 H30 H 0 1 N N N 4.918 13.944 57.010 8.069 2.604 0.206 H30 SN6 54 SN6 H32 H32 H 0 1 N N N 0.825 13.973 58.274 10.534 -0.380 1.710 H32 SN6 55 SN6 H33 H33 H 0 1 N N N 0.058 13.225 56.142 9.064 -2.139 0.820 H33 SN6 56 SN6 H341 1H34 H 0 0 N N N 2.501 14.666 59.946 11.010 2.435 0.788 H341 SN6 57 SN6 H342 2H34 H 0 0 N N N 4.009 13.754 59.572 9.680 3.079 1.781 H342 SN6 58 SN6 H343 3H34 H 0 0 N N N 3.883 15.405 59.057 10.735 1.800 2.428 H343 SN6 59 SN6 H351 1H35 H 0 0 N N N 3.532 19.883 40.281 -8.326 -2.450 2.678 H351 SN6 60 SN6 H352 2H35 H 0 0 N N N 1.969 20.475 39.622 -9.002 -2.709 1.052 H352 SN6 61 SN6 H353 3H35 H 0 0 N N N 2.987 21.582 40.492 -7.565 -3.621 1.574 H353 SN6 62 # # 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 SN6 C1 C2 DOUB Y N 1 SN6 C1 C6 SING Y N 2 SN6 C1 H1 SING N N 3 SN6 C2 C3 SING Y N 4 SN6 C2 H2 SING N N 5 SN6 C3 C4 DOUB Y N 6 SN6 C3 N7 SING Y N 7 SN6 C4 C5 SING Y N 8 SN6 C4 C10 SING Y N 9 SN6 C5 C6 DOUB Y N 10 SN6 C5 H5 SING N N 11 SN6 C6 H6 SING N N 12 SN6 N7 C8 DOUB Y N 13 SN6 N7 C35 SING N N 14 SN6 C8 C9 SING Y N 15 SN6 C8 H8 SING N N 16 SN6 C9 C10 DOUB Y N 17 SN6 C9 H9 SING N N 18 SN6 C10 N11 SING N N 19 SN6 N11 C12 SING N N 20 SN6 N11 HN1 SING N N 21 SN6 C12 C13 DOUB Y N 22 SN6 C12 C17 SING Y N 23 SN6 C13 C14 SING Y N 24 SN6 C13 H13 SING N N 25 SN6 C14 C15 DOUB Y N 26 SN6 C14 H14 SING N N 27 SN6 C15 C16 SING Y N 28 SN6 C15 C18 SING N N 29 SN6 C16 C17 DOUB Y N 30 SN6 C16 H16 SING N N 31 SN6 C17 H17 SING N N 32 SN6 C18 O19 DOUB N N 33 SN6 C18 N20 SING N N 34 SN6 N20 C21 SING N N 35 SN6 N20 HN2 SING N N 36 SN6 C21 C22 DOUB Y N 37 SN6 C21 C26 SING Y N 38 SN6 C22 C23 SING Y N 39 SN6 C22 H22 SING N N 40 SN6 C23 C24 DOUB Y N 41 SN6 C23 H23 SING N N 42 SN6 C24 C25 SING Y N 43 SN6 C24 N27 SING N N 44 SN6 C25 C26 DOUB Y N 45 SN6 C25 H25 SING N N 46 SN6 C26 H26 SING N N 47 SN6 N27 C28 SING N N 48 SN6 N27 HN7 SING N N 49 SN6 C28 C29 DOUB Y N 50 SN6 C28 C33 SING Y N 51 SN6 C29 C30 SING Y N 52 SN6 C29 H29 SING N N 53 SN6 C30 N31 DOUB Y N 54 SN6 C30 H30 SING N N 55 SN6 N31 C32 SING Y N 56 SN6 N31 C34 SING N N 57 SN6 C32 C33 DOUB Y N 58 SN6 C32 H32 SING N N 59 SN6 C33 H33 SING N N 60 SN6 C34 H341 SING N N 61 SN6 C34 H342 SING N N 62 SN6 C34 H343 SING N N 63 SN6 C35 H351 SING N N 64 SN6 C35 H352 SING N N 65 SN6 C35 H353 SING N N 66 # # 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 SN6 SMILES ACDLabs 10.04 "O=C(Nc2ccc(Nc1cc[n+](cc1)C)cc2)c3ccc(cc3)Nc5c4c(cccc4)[n+](cc5)C" SN6 SMILES_CANONICAL CACTVS 3.341 "C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1" SN6 SMILES CACTVS 3.341 "C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1" SN6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3)Nc4cc[n+](c5c4cccc5)C" SN6 SMILES "OpenEye OEToolkits" 1.5.0 "C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3)Nc4cc[n+](c5c4cccc5)C" SN6 InChI InChI 1.03 "InChI=1S/C29H25N5O/c1-33-18-15-25(16-19-33)30-22-11-13-24(14-12-22)32-29(35)21-7-9-23(10-8-21)31-27-17-20-34(2)28-6-4-3-5-26(27)28/h3-20H,1-2H3,(H,32,35)/p+2" SN6 InChIKey InChI 1.03 PMCURUPNDHFYCG-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 SN6 "SYSTEMATIC NAME" ACDLabs 10.04 "1-methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium" SN6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]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 SN6 "Create component" 1999-07-08 RCSB SN6 "Modify descriptor" 2011-06-04 RCSB SN6 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SN6 _pdbx_chem_comp_synonyms.name SN6999 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##