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 1 _chem_comp.pdbx_initial_date 2019-03-07 _chem_comp.pdbx_modified_date 2020-02-14 _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 Y _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.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 71.504 9.806 137.468 ? ? ? N BU0 1 BU0 C C1 C 0 1 N N N 70.652 13.338 136.912 ? ? ? C BU0 2 BU0 O O1 O 0 1 N N N 69.552 14.121 136.551 ? ? ? O BU0 3 BU0 C1 C2 C 0 1 Y N N 70.528 11.918 137.016 ? ? ? C1 BU0 4 BU0 C10 C3 C 0 1 Y N N 70.359 9.162 137.233 ? ? ? C10 BU0 5 BU0 C11 C4 C 0 1 Y N N 69.208 9.877 136.854 ? ? ? C11 BU0 6 BU0 C12 C5 C 0 1 N N N 67.854 9.199 136.602 ? ? ? C12 BU0 7 BU0 C13 C6 C 0 1 N N S 65.303 9.643 136.950 ? ? ? C13 BU0 8 BU0 C14 C7 C 0 1 N N N 64.728 9.627 135.547 ? ? ? C14 BU0 9 BU0 C15 C8 C 0 1 Y N N 64.943 8.392 137.750 ? ? ? C15 BU0 10 BU0 C16 C9 C 0 1 Y N N 65.012 7.136 137.167 ? ? ? C16 BU0 11 BU0 C17 C10 C 0 1 Y N N 64.674 6.016 137.906 ? ? ? C17 BU0 12 BU0 C18 C11 C 0 1 Y N N 64.263 6.149 139.223 ? ? ? C18 BU0 13 BU0 C19 C12 C 0 1 Y N N 64.191 7.404 139.804 ? ? ? C19 BU0 14 BU0 C2 C13 C 0 1 Y N N 71.618 11.161 137.368 ? ? ? C2 BU0 15 BU0 C20 C14 C 0 1 Y N N 64.530 8.526 139.062 ? ? ? C20 BU0 16 BU0 C21 C15 C 0 1 Y N N 69.284 11.270 136.759 ? ? ? C21 BU0 17 BU0 C22 C16 C 0 1 Y N N 72.890 13.181 137.502 ? ? ? C22 BU0 18 BU0 C23 C17 C 0 1 Y N N 74.148 13.807 137.767 ? ? ? C23 BU0 19 BU0 C24 C18 C 0 1 Y N N 74.243 15.196 137.658 ? ? ? C24 BU0 20 BU0 C25 C19 C 0 1 Y N N 73.116 15.952 137.302 ? ? ? C25 BU0 21 BU0 C26 C20 C 0 1 Y N N 71.922 15.275 137.057 ? ? ? C26 BU0 22 BU0 C3 C21 C 0 1 N N N 72.680 9.035 137.832 ? ? ? C3 BU0 23 BU0 C4 C22 C 0 1 Y N N 72.993 9.187 139.320 ? ? ? C4 BU0 24 BU0 C5 C23 C 0 1 Y N N 71.981 9.073 140.254 ? ? ? C5 BU0 25 BU0 C6 C24 C 0 1 Y N N 72.267 9.204 141.602 ? ? ? C6 BU0 26 BU0 C7 C25 C 0 1 Y N N 73.567 9.449 142.016 ? ? ? C7 BU0 27 BU0 C8 C26 C 0 1 Y N N 74.581 9.566 141.081 ? ? ? C8 BU0 28 BU0 C9 C27 C 0 1 Y N N 74.295 9.432 139.731 ? ? ? C9 BU0 29 BU0 N1 N2 N 0 1 N N N 70.312 7.711 137.354 ? ? ? N1 BU0 30 BU0 N2 N3 N 0 1 N N N 66.712 9.996 137.009 ? ? ? N2 BU0 31 BU0 N3 N4 N 0 1 N N N 72.800 11.821 137.608 ? ? ? N3 BU0 32 BU0 N4 N5 N 0 1 Y N N 71.873 13.912 137.169 ? ? ? N4 BU0 33 BU0 O1 O2 O 0 1 N N N 67.754 8.110 136.145 ? ? ? O1 BU0 34 BU0 H1 H1 H 0 1 N N N 64.775 10.462 137.460 ? ? ? H1 BU0 35 BU0 H2 H2 H 0 1 N N N 63.664 9.352 135.589 ? ? ? H2 BU0 36 BU0 H3 H3 H 0 1 N N N 64.831 10.626 135.097 ? ? ? H3 BU0 37 BU0 H4 H4 H 0 1 N N N 65.272 8.892 134.936 ? ? ? H4 BU0 38 BU0 H5 H5 H 0 1 N N N 65.328 7.032 136.140 ? ? ? H5 BU0 39 BU0 H6 H6 H 0 1 N N N 64.731 5.036 137.456 ? ? ? H6 BU0 40 BU0 H7 H7 H 0 1 N N N 63.999 5.273 139.797 ? ? ? H7 BU0 41 BU0 H8 H8 H 0 1 N N N 63.872 7.509 140.831 ? ? ? H8 BU0 42 BU0 H9 H9 H 0 1 N N N 64.471 9.507 139.511 ? ? ? H9 BU0 43 BU0 H10 H10 H 0 1 N N N 68.411 11.848 136.494 ? ? ? H10 BU0 44 BU0 H11 H11 H 0 1 N N N 75.008 13.217 138.046 ? ? ? H11 BU0 45 BU0 H12 H12 H 0 1 N N N 75.185 15.689 137.848 ? ? ? H12 BU0 46 BU0 H13 H13 H 0 1 N N N 73.172 17.027 137.220 ? ? ? H13 BU0 47 BU0 H14 H14 H 0 1 N N N 71.036 15.826 136.779 ? ? ? H14 BU0 48 BU0 H15 H15 H 0 1 N N N 72.498 7.973 137.609 ? ? ? H15 BU0 49 BU0 H16 H16 H 0 1 N N N 73.540 9.391 137.245 ? ? ? H16 BU0 50 BU0 H17 H17 H 0 1 N N N 70.968 8.882 139.933 ? ? ? H17 BU0 51 BU0 H18 H18 H 0 1 N N N 71.476 9.115 142.332 ? ? ? H18 BU0 52 BU0 H19 H19 H 0 1 N N N 73.789 9.549 143.068 ? ? ? H19 BU0 53 BU0 H20 H20 H 0 1 N N N 75.593 9.761 141.403 ? ? ? H20 BU0 54 BU0 H21 H21 H 0 1 N N N 75.085 9.518 139.000 ? ? ? H21 BU0 55 BU0 H22 H22 H 0 1 N N N 71.134 7.204 137.612 ? ? ? H22 BU0 56 BU0 H23 H23 H 0 1 N N N 69.457 7.222 137.179 ? ? ? H23 BU0 57 BU0 H24 H24 H 0 1 N N N 66.920 10.902 137.376 ? ? ? H24 BU0 58 BU0 H25 H25 H 0 1 N N N 73.611 11.295 137.865 ? ? ? 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 InChI InChI 1.03 "InChI=1S/C27H24N5O2/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/h2-16,18H,17H2,1H3,(H3,28,29,30,33,34)/p+1/t18-/m0/s1" BU0 InChIKey InChI 1.03 IKXRESRZQJXDGC-SFHVURJKSA-O 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" 2.0.6 "C[C@@H](c1ccccc1)NC(=O)c2cc3c([n+](c2N)Cc4ccccc4)NC5=CC=CC=[N]5C3=O" BU0 SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccccc1)NC(=O)c2cc3c([n+](c2N)Cc4ccccc4)NC5=CC=CC=[N]5C3=O" # _pdbx_chem_comp_identifier.comp_id BU0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-azanyl-2-oxidanylidene-~{N}-[(1~{S})-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" # # 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 ##