data_BU0 # _chem_comp.id BU0 _chem_comp.name "6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H25 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2019-03-07 _chem_comp.pdbx_modified_date 2024-05-08 _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 451.520 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BU0 _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 6JJR _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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 BU0 N N1 N 1 1 Y N N N N N 71.504 9.806 137.468 -1.600 1.040 1.054 N BU0 1 BU0 C C1 C 0 1 N N N N N N 70.652 13.338 136.912 -1.202 -2.566 0.363 C BU0 2 BU0 O O1 O 0 1 N N N N N N 69.552 14.121 136.551 -0.364 -3.448 0.410 O BU0 3 BU0 C1 C2 C 0 1 Y N N N N N 70.528 11.918 137.016 -0.838 -1.164 0.610 C1 BU0 4 BU0 C10 C3 C 0 1 Y N N N N N 70.359 9.162 137.233 -0.354 1.484 1.084 C10 BU0 5 BU0 C11 C4 C 0 1 Y N N N N N 69.208 9.877 136.854 0.736 0.614 0.873 C11 BU0 6 BU0 C12 C5 C 0 1 N N N N N N 67.854 9.199 136.602 2.118 1.124 0.912 C12 BU0 7 BU0 C13 C6 C 0 1 N N S N N N 65.303 9.643 136.950 4.519 0.820 0.632 C13 BU0 8 BU0 C14 C7 C 0 1 N N N N N N 64.728 9.627 135.547 5.064 0.708 2.057 C14 BU0 9 BU0 C15 C8 C 0 1 Y N N N N N 64.943 8.392 137.750 5.381 0.008 -0.301 C15 BU0 10 BU0 C16 C9 C 0 1 Y N N N N N 65.012 7.136 137.167 5.209 -1.361 -0.385 C16 BU0 11 BU0 C17 C10 C 0 1 Y N N N N N 64.674 6.016 137.906 5.999 -2.105 -1.240 C17 BU0 12 BU0 C18 C11 C 0 1 Y N N N N N 64.263 6.149 139.223 6.961 -1.480 -2.012 C18 BU0 13 BU0 C19 C12 C 0 1 Y N N N N N 64.191 7.404 139.804 7.133 -0.111 -1.928 C19 BU0 14 BU0 C2 C13 C 0 1 Y N N N N N 71.618 11.161 137.368 -1.878 -0.234 0.832 C2 BU0 15 BU0 C20 C14 C 0 1 Y N N N N N 64.530 8.526 139.062 6.339 0.634 -1.076 C20 BU0 16 BU0 C21 C15 C 0 1 Y N N N N N 69.284 11.270 136.759 0.488 -0.739 0.628 C21 BU0 17 BU0 C22 C16 C 0 1 Y N N N N N 72.890 13.181 137.502 -3.466 -1.943 0.295 C22 BU0 18 BU0 C23 C17 C 0 1 Y N N N N N 74.148 13.807 137.767 -4.797 -2.243 -0.001 C23 BU0 19 BU0 C24 C18 C 0 1 Y N N N N N 74.243 15.196 137.658 -5.114 -3.484 -0.516 C24 BU0 20 BU0 C25 C19 C 0 1 Y N N N N N 73.116 15.952 137.302 -4.089 -4.403 -0.723 C25 BU0 21 BU0 C26 C20 C 0 1 Y N N N N N 71.922 15.275 137.057 -2.807 -4.057 -0.416 C26 BU0 22 BU0 C3 C21 C 0 1 N N N N N N 72.680 9.035 137.832 -2.700 1.982 1.279 C3 BU0 23 BU0 C4 C22 C 0 1 Y N N N N N 72.993 9.187 139.320 -3.137 2.568 -0.039 C4 BU0 24 BU0 C5 C23 C 0 1 Y N N N N N 71.981 9.073 140.254 -2.544 3.723 -0.513 C5 BU0 25 BU0 C6 C24 C 0 1 Y N N N N N 72.267 9.204 141.602 -2.945 4.260 -1.722 C6 BU0 26 BU0 C7 C25 C 0 1 Y N N N N N 73.567 9.449 142.016 -3.939 3.641 -2.457 C7 BU0 27 BU0 C8 C26 C 0 1 Y N N N N N 74.581 9.566 141.081 -4.532 2.486 -1.983 C8 BU0 28 BU0 C9 C27 C 0 1 Y N N N N N 74.295 9.432 139.731 -4.127 1.946 -0.776 C9 BU0 29 BU0 N1 N2 N 0 1 N N N N N N 70.312 7.711 137.354 -0.116 2.820 1.324 N1 BU0 30 BU0 N2 N3 N 0 1 N N N N N N 66.712 9.996 137.009 3.145 0.312 0.593 N2 BU0 31 BU0 N3 N4 N 0 1 N N N N N N 72.800 11.821 137.608 -3.173 -0.694 0.811 N3 BU0 32 BU0 N4 N5 N 1 1 Y N N N N N 71.873 13.912 137.169 -2.513 -2.854 0.079 N4 BU0 33 BU0 O1 O2 O 0 1 N N N N N N 67.754 8.110 136.145 2.331 2.278 1.232 O1 BU0 34 BU0 H1 H1 H 0 1 N N N N N N 64.775 10.462 137.460 4.529 1.864 0.320 H1 BU0 35 BU0 H2 H2 H 0 1 N N N N N N 63.664 9.352 135.589 4.441 1.295 2.732 H2 BU0 36 BU0 H3 H3 H 0 1 N N N N N N 64.831 10.626 135.097 5.054 -0.336 2.369 H3 BU0 37 BU0 H4 H4 H 0 1 N N N N N N 65.272 8.892 134.936 6.086 1.086 2.086 H4 BU0 38 BU0 H5 H5 H 0 1 N N N N N N 65.328 7.032 136.140 4.457 -1.849 0.218 H5 BU0 39 BU0 H6 H6 H 0 1 N N N N N N 64.731 5.036 137.456 5.866 -3.175 -1.306 H6 BU0 40 BU0 H7 H7 H 0 1 N N N N N N 63.999 5.273 139.797 7.579 -2.062 -2.680 H7 BU0 41 BU0 H8 H8 H 0 1 N N N N N N 63.872 7.509 140.831 7.884 0.377 -2.531 H8 BU0 42 BU0 H9 H9 H 0 1 N N N N N N 64.471 9.507 139.511 6.470 1.704 -1.013 H9 BU0 43 BU0 H10 H10 H 0 1 N N N N N N 68.411 11.848 136.494 1.298 -1.433 0.462 H10 BU0 44 BU0 H11 H11 H 0 1 N N N N N N 75.008 13.217 138.046 -5.572 -1.510 0.170 H11 BU0 45 BU0 H12 H12 H 0 1 N N N N N N 75.185 15.689 137.848 -6.137 -3.737 -0.752 H12 BU0 46 BU0 H13 H13 H 0 1 N N N N N N 73.172 17.027 137.220 -4.308 -5.382 -1.122 H13 BU0 47 BU0 H14 H14 H 0 1 N N N N N N 71.036 15.826 136.779 -2.013 -4.771 -0.577 H14 BU0 48 BU0 H15 H15 H 0 1 N N N N N N 72.498 7.973 137.609 -3.537 1.459 1.741 H15 BU0 49 BU0 H16 H16 H 0 1 N N N N N N 73.540 9.391 137.245 -2.363 2.782 1.939 H16 BU0 50 BU0 H17 H17 H 0 1 N N N N N N 70.968 8.882 139.933 -1.768 4.206 0.062 H17 BU0 51 BU0 H18 H18 H 0 1 N N N N N N 71.476 9.115 142.332 -2.483 5.163 -2.092 H18 BU0 52 BU0 H19 H19 H 0 1 N N N N N N 73.789 9.549 143.068 -4.253 4.061 -3.401 H19 BU0 53 BU0 H20 H20 H 0 1 N N N N N N 75.593 9.761 141.403 -5.309 2.003 -2.557 H20 BU0 54 BU0 H21 H21 H 0 1 N N N N N N 75.085 9.518 139.000 -4.588 1.041 -0.408 H21 BU0 55 BU0 H22 H22 H 0 1 N N N N N N 71.134 7.204 137.612 -0.859 3.440 1.392 H22 BU0 56 BU0 H23 H23 H 0 1 N N N N N N 69.457 7.222 137.179 0.794 3.141 1.424 H23 BU0 57 BU0 H24 H24 H 0 1 N N N N N N 66.920 10.902 137.376 2.975 -0.608 0.338 H24 BU0 58 BU0 H25 H25 H 0 1 N N N N N N 73.611 11.295 137.865 -3.887 -0.139 1.162 H25 BU0 59 # 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 BU0 C14 C13 SING N N 1 BU0 O1 C12 DOUB N N 2 BU0 O C DOUB N N 3 BU0 C12 C11 SING N N 4 BU0 C12 N2 SING N N 5 BU0 C21 C11 DOUB Y N 6 BU0 C21 C1 SING Y N 7 BU0 C11 C10 SING Y N 8 BU0 C C1 SING N N 9 BU0 C N4 SING N N 10 BU0 C13 N2 SING N N 11 BU0 C13 C15 SING N N 12 BU0 C1 C2 DOUB Y N 13 BU0 C26 N4 DOUB Y N 14 BU0 C26 C25 SING Y N 15 BU0 C16 C15 DOUB Y N 16 BU0 C16 C17 SING Y N 17 BU0 N4 C22 SING Y N 18 BU0 C10 N1 SING N N 19 BU0 C10 N DOUB Y N 20 BU0 C25 C24 DOUB Y N 21 BU0 C2 N SING Y N 22 BU0 C2 N3 SING N N 23 BU0 N C3 SING N N 24 BU0 C22 N3 SING N N 25 BU0 C22 C23 DOUB Y N 26 BU0 C24 C23 SING Y N 27 BU0 C15 C20 SING Y N 28 BU0 C3 C4 SING N N 29 BU0 C17 C18 DOUB Y N 30 BU0 C20 C19 DOUB Y N 31 BU0 C18 C19 SING Y N 32 BU0 C4 C9 DOUB Y N 33 BU0 C4 C5 SING Y N 34 BU0 C9 C8 SING Y N 35 BU0 C5 C6 DOUB Y N 36 BU0 C8 C7 DOUB Y N 37 BU0 C6 C7 SING Y N 38 BU0 C13 H1 SING N N 39 BU0 C14 H2 SING N N 40 BU0 C14 H3 SING N N 41 BU0 C14 H4 SING N N 42 BU0 C16 H5 SING N N 43 BU0 C17 H6 SING N N 44 BU0 C18 H7 SING N N 45 BU0 C19 H8 SING N N 46 BU0 C20 H9 SING N N 47 BU0 C21 H10 SING N N 48 BU0 C23 H11 SING N N 49 BU0 C24 H12 SING N N 50 BU0 C25 H13 SING N N 51 BU0 C26 H14 SING N N 52 BU0 C3 H15 SING N N 53 BU0 C3 H16 SING N N 54 BU0 C5 H17 SING N N 55 BU0 C6 H18 SING N N 56 BU0 C7 H19 SING N N 57 BU0 C8 H20 SING N N 58 BU0 C9 H21 SING N N 59 BU0 N1 H22 SING N N 60 BU0 N1 H23 SING N N 61 BU0 N2 H24 SING N N 62 BU0 N3 H25 SING N N 63 # 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 BU0 SMILES ACDLabs 12.01 "CC(NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc2ccccc2)c1N)c1ccccc1" BU0 InChI InChI 1.06 "InChI=1S/C27H23N5O2/c1-18(20-12-6-3-7-13-20)29-26(33)21-16-22-25(30-23-14-8-9-15-31(23)27(22)34)32(24(21)28)17-19-10-4-2-5-11-19/h2-16,18,28H,17H2,1H3,(H,29,33)/p+2/t18-/m0/s1" BU0 InChIKey InChI 1.06 JQHLCUIHVLWGLE-SFHVURJKSA-P BU0 SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc4ccccc4)c1N)c5ccccc5" BU0 SMILES CACTVS 3.385 "C[CH](NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc4ccccc4)c1N)c5ccccc5" BU0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccccc1)NC(=O)c2cc3c([n+](c2N)Cc4ccccc4)Nc5cccc[n+]5C3=O" BU0 SMILES "OpenEye OEToolkits" 2.0.7 "CC(c1ccccc1)NC(=O)c2cc3c([n+](c2N)Cc4ccccc4)Nc5cccc[n+]5C3=O" # 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 BU0 "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-1-benzyl-5-oxo-3-{[(1S)-1-phenylethyl]carbamoyl}-5,11-dihydrodipyrido[1,2-a:2',3'-d]pyrimidine-1,6-diium" BU0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-azanyl-2-oxidanylidene-~{N}-[(1~{S})-1-phenylethyl]-7-(phenylmethyl)-9-aza-1,7-diazoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BU0 "Create component" 2019-03-07 PDBJ BU0 "Initial release" 2020-02-19 RCSB BU0 "Other modification" 2024-05-08 RCSB #