data_7UO
# 
_chem_comp.id                                    7UO 
_chem_comp.name                                  "~{N}-[(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H25 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2021-09-03 
_chem_comp.pdbx_modified_date                    2022-09-09 
_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                        409.462 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7UO 
_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        7PMT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
7UO C1  C1  C 0 1 Y N N -26.997 11.679 0.755  -1.863 0.596  -2.105 C1  7UO 1  
7UO C2  C2  C 0 1 Y N N -27.971 11.929 1.702  -1.499 -0.235 -1.062 C2  7UO 2  
7UO C3  C3  C 0 1 Y N N -28.892 12.946 1.512  -2.253 -0.270 0.096  C3  7UO 3  
7UO C7  C4  C 0 1 N N N -29.808 14.851 0.168  -4.192 0.483  1.480  C7  7UO 4  
7UO C9  C5  C 0 1 N N N -31.037 14.470 -1.911 -6.483 -0.144 0.929  C9  7UO 5  
7UO C10 C6  C 0 1 N N N -29.885 15.039 -2.698 -6.773 1.292  0.555  C10 7UO 6  
7UO C11 C7  C 0 1 N N N -28.741 14.029 -2.780 -6.209 1.603  -0.829 C11 7UO 7  
7UO C13 C8  C 0 1 N N N -32.127 13.826 0.158  -4.995 -1.908 1.698  C13 7UO 8  
7UO C15 C9  C 0 1 N N N -28.050 11.045 2.915  -0.275 -1.106 -1.188 C15 7UO 9  
7UO C16 C10 C 0 1 N N N -31.957 14.055 1.661  -4.508 -2.655 0.455  C16 7UO 10 
7UO C20 C11 C 0 1 Y N N -24.321 12.117 7.930  5.433  1.100  0.699  C20 7UO 11 
7UO C22 C12 C 0 1 Y N N -25.527 10.411 6.844  4.572  -0.772 -0.322 C22 7UO 12 
7UO C24 C13 C 0 1 N N N -24.053 11.147 9.963  7.743  0.507  0.690  C24 7UO 13 
7UO N25 N1  N 0 1 N N N -24.714 10.275 9.185  6.973  -0.442 0.132  N25 7UO 14 
7UO C27 C14 C 0 1 N N N -26.175 9.051  6.859  4.771  -2.123 -0.959 C27 7UO 15 
7UO N29 N2  N 0 1 N N N -27.280 11.505 4.065  0.896  -0.377 -0.694 N29 7UO 16 
7UO C17 C15 C 0 1 Y N N -25.568 11.212 5.720  3.292  -0.228 -0.212 C17 7UO 17 
7UO C18 C16 C 0 1 Y N N -24.949 12.478 5.744  3.154  1.025  0.396  C18 7UO 18 
7UO C23 C17 C 0 1 N N N -23.792 12.305 9.208  6.798  1.611  1.116  C23 7UO 19 
7UO C28 C18 C 0 1 N N N -26.282 10.733 4.535  2.110  -0.963 -0.710 C28 7UO 20 
7UO C4  C19 C 0 1 Y N N -28.822 13.731 0.377  -3.376 0.527  0.217  C4  7UO 21 
7UO C5  C20 C 0 1 Y N N -27.832 13.490 -0.566 -3.742 1.363  -0.829 C5  7UO 22 
7UO C6  C21 C 0 1 Y N N -26.920 12.461 -0.378 -2.981 1.400  -1.989 C6  7UO 23 
7UO N12 N3  N 0 1 N N N -27.768 14.278 -1.714 -4.870 2.178  -0.705 N12 7UO 24 
7UO N19 N4  N 0 1 Y N N -24.343 12.901 6.831  4.238  1.644  0.826  N19 7UO 25 
7UO N21 N5  N 1 1 Y N N -24.888 10.865 7.931  5.619  -0.087 0.141  N21 7UO 26 
7UO N8  N6  N 0 1 N N N -30.984 14.388 -0.568 -5.259 -0.508 1.354  N8  7UO 27 
7UO O14 O1  O 0 1 N N N -32.032 14.077 -2.486 -7.363 -0.974 0.844  O14 7UO 28 
7UO O26 O2  O 0 1 N N N -23.741 10.934 11.129 8.949  0.484  0.826  O26 7UO 29 
7UO O30 O3  O 0 1 N N N -26.012 9.669  4.013  2.233  -2.095 -1.134 O30 7UO 30 
7UO H1  H1  H 0 1 N N N -26.296 10.871 0.902  -1.272 0.620  -3.009 H1  7UO 31 
7UO H2  H2  H 0 1 N N N -29.662 13.125 2.248  -1.965 -0.922 0.908  H2  7UO 32 
7UO H3  H3  H 0 1 N N N -29.321 15.656 -0.402 -3.548 0.217  2.318  H3  7UO 33 
7UO H4  H4  H 0 1 N N N -30.126 15.237 1.148  -4.632 1.464  1.660  H4  7UO 34 
7UO H5  H5  H 0 1 N N N -29.526 15.953 -2.203 -7.850 1.456  0.557  H5  7UO 35 
7UO H6  H6  H 0 1 N N N -30.227 15.282 -3.715 -6.304 1.957  1.281  H6  7UO 36 
7UO H7  H7  H 0 1 N N N -29.146 13.012 -2.672 -6.156 0.685  -1.413 H7  7UO 37 
7UO H8  H8  H 0 1 N N N -28.243 14.123 -3.756 -6.863 2.315  -1.334 H8  7UO 38 
7UO H9  H9  H 0 1 N N N -33.051 14.316 -0.183 -5.912 -2.371 2.064  H9  7UO 39 
7UO H10 H10 H 0 1 N N N -32.189 12.746 -0.041 -4.230 -1.954 2.473  H10 7UO 40 
7UO H11 H11 H 0 1 N N N -29.105 10.974 3.217  -0.413 -2.014 -0.600 H11 7UO 41 
7UO H12 H12 H 0 1 N N N -27.681 10.047 2.635  -0.124 -1.371 -2.235 H12 7UO 42 
7UO H13 H13 H 0 1 N N N -32.819 13.630 2.197  -5.273 -2.610 -0.320 H13 7UO 43 
7UO H14 H14 H 0 1 N N N -31.034 13.565 2.004  -3.592 -2.193 0.089  H14 7UO 44 
7UO H15 H15 H 0 1 N N N -31.896 15.135 1.863  -4.312 -3.697 0.711  H15 7UO 45 
7UO H16 H16 H 0 1 N N N -25.026 9.364  9.455  7.314  -1.274 -0.234 H16 7UO 46 
7UO H17 H17 H 0 1 N N N -25.450 8.295  6.524  4.594  -2.903 -0.219 H17 7UO 47 
7UO H18 H18 H 0 1 N N N -26.506 8.814  7.881  4.070  -2.241 -1.786 H18 7UO 48 
7UO H19 H19 H 0 1 N N N -27.043 9.051  6.183  5.791  -2.201 -1.334 H19 7UO 49 
7UO H20 H20 H 0 1 N N N -27.490 12.381 4.498  0.798  0.526  -0.356 H20 7UO 50 
7UO H21 H21 H 0 1 N N N -24.973 13.104 4.864  2.181  1.482  0.502  H21 7UO 51 
7UO H22 H22 H 0 1 N N N -22.707 12.470 9.142  7.035  2.539  0.595  H22 7UO 52 
7UO H23 H23 H 0 1 N N N -24.267 13.176 9.684  6.840  1.755  2.195  H23 7UO 53 
7UO H24 H24 H 0 1 N N N -26.154 12.274 -1.116 -3.266 2.050  -2.803 H24 7UO 54 
7UO H25 H25 H 0 1 N N N -26.858 14.153 -2.109 -4.764 3.128  -0.538 H25 7UO 55 
# 
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 
7UO C11 C10 SING N N 1  
7UO C11 N12 SING N N 2  
7UO C10 C9  SING N N 3  
7UO O14 C9  DOUB N N 4  
7UO C9  N8  SING N N 5  
7UO N12 C5  SING N N 6  
7UO N8  C13 SING N N 7  
7UO N8  C7  SING N N 8  
7UO C5  C6  DOUB Y N 9  
7UO C5  C4  SING Y N 10 
7UO C6  C1  SING Y N 11 
7UO C13 C16 SING N N 12 
7UO C7  C4  SING N N 13 
7UO C4  C3  DOUB Y N 14 
7UO C1  C2  DOUB Y N 15 
7UO C3  C2  SING Y N 16 
7UO C2  C15 SING N N 17 
7UO C15 N29 SING N N 18 
7UO O30 C28 DOUB N N 19 
7UO N29 C28 SING N N 20 
7UO C28 C17 SING N N 21 
7UO C17 C18 DOUB Y N 22 
7UO C17 C22 SING Y N 23 
7UO C18 N19 SING Y N 24 
7UO N19 C20 DOUB Y N 25 
7UO C22 C27 SING N N 26 
7UO C22 N21 DOUB Y N 27 
7UO C20 N21 SING Y N 28 
7UO C20 C23 SING N N 29 
7UO N21 N25 SING N N 30 
7UO N25 C24 SING N N 31 
7UO C23 C24 SING N N 32 
7UO C24 O26 DOUB N N 33 
7UO C1  H1  SING N N 34 
7UO C3  H2  SING N N 35 
7UO C7  H3  SING N N 36 
7UO C7  H4  SING N N 37 
7UO C10 H5  SING N N 38 
7UO C10 H6  SING N N 39 
7UO C11 H7  SING N N 40 
7UO C11 H8  SING N N 41 
7UO C13 H9  SING N N 42 
7UO C13 H10 SING N N 43 
7UO C15 H11 SING N N 44 
7UO C15 H12 SING N N 45 
7UO C16 H13 SING N N 46 
7UO C16 H14 SING N N 47 
7UO C16 H15 SING N N 48 
7UO N25 H16 SING N N 49 
7UO C27 H17 SING N N 50 
7UO C27 H18 SING N N 51 
7UO C27 H19 SING N N 52 
7UO N29 H20 SING N N 53 
7UO C18 H21 SING N N 54 
7UO C23 H22 SING N N 55 
7UO C23 H23 SING N N 56 
7UO C6  H24 SING N N 57 
7UO N12 H25 SING N N 58 
# 
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 
7UO InChI            InChI                1.03  "InChI=1S/C21H24N6O3/c1-3-26-12-15-8-14(4-5-17(15)22-7-6-20(26)29)10-24-21(30)16-11-23-18-9-19(28)25-27(18)13(16)2/h4-5,8,11,22H,3,6-7,9-10,12H2,1-2H3,(H-,24,25,28,30)/p+1" 
7UO InChIKey         InChI                1.03  LHEOUBYGNUOQPC-UHFFFAOYSA-O                                                                                                                                                  
7UO SMILES_CANONICAL CACTVS               3.385 "CCN1Cc2cc(CNC(=O)c3cnc4CC(=O)N[n+]4c3C)ccc2NCCC1=O"                                                                                                                         
7UO SMILES           CACTVS               3.385 "CCN1Cc2cc(CNC(=O)c3cnc4CC(=O)N[n+]4c3C)ccc2NCCC1=O"                                                                                                                         
7UO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1Cc2cc(ccc2NCCC1=O)CNC(=O)c3cnc4[n+](c3C)NC(=O)C4"                                                                                                                       
7UO SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1Cc2cc(ccc2NCCC1=O)CNC(=O)c3cnc4[n+](c3C)NC(=O)C4"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           7UO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidin-8-ium-6-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 
7UO "Create component" 2021-09-03 PDBE 
7UO "Initial release"  2022-09-14 RCSB 
# 
