data_J7O
# 
_chem_comp.id                                    J7O 
_chem_comp.name                                  "5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H28 Br N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-04-20 
_chem_comp.pdbx_modified_date                    2022-07-15 
_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                        630.489 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J7O 
_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        7EN9 
_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 
J7O N1  N1  N  0  1 N N N 16.005 22.866 -18.275 3.982  -1.727 -1.478 N1  J7O 1  
J7O N3  N2  N  0  1 N N N 18.048 26.224 -18.208 1.123  -0.110 1.117  N3  J7O 2  
J7O C4  C1  C  0  1 Y N N 18.860 22.818 -16.887 4.152  1.008  -0.674 C4  J7O 3  
J7O C5  C2  C  0  1 Y N N 20.254 22.912 -16.866 4.245  2.306  -0.218 C5  J7O 4  
J7O C6  C3  C  0  1 Y N N 20.973 24.016 -17.241 3.310  2.802  0.677  C6  J7O 5  
J7O C7  C4  C  0  1 Y N N 20.253 25.121 -17.686 2.275  2.005  1.120  C7  J7O 6  
J7O C8  C5  C  0  1 Y N N 18.851 25.068 -17.713 2.164  0.695  0.671  C8  J7O 7  
J7O C10 C6  C  0  1 N N N 16.522 27.651 -19.451 0.446  -2.356 1.628  C10 J7O 8  
J7O C13 C7  C  0  1 N N N 13.081 28.694 -17.204 -3.842 -1.174 -0.533 C13 J7O 9  
J7O C15 C8  C  0  1 Y N N 12.581 27.539 -15.010 -4.130 0.064  1.614  C15 J7O 10 
J7O C17 C9  C  0  1 Y N N 11.607 25.303 -16.341 -5.597 2.091  0.429  C17 J7O 11 
J7O C20 C10 C  0  1 Y N N 11.602 25.125 -19.137 -6.149 2.051  -2.291 C20 J7O 12 
J7O C21 C11 C  0  1 Y N N 12.083 26.256 -18.523 -5.423 1.028  -1.757 C21 J7O 13 
J7O C22 C12 C  0  1 Y N N 12.087 26.332 -17.090 -5.134 1.029  -0.390 C22 J7O 14 
J7O C24 C13 C  0  1 N N R 16.413 29.674 -18.350 -0.625 -2.841 -0.613 C24 J7O 15 
J7O C26 C14 C  0  1 Y N N 16.477 30.622 -20.666 1.181  -4.531 -0.999 C26 J7O 16 
J7O C28 C15 C  0  1 Y N N 18.471 31.725 -21.472 1.376  -6.485 0.371  C28 J7O 17 
J7O C1  C16 C  0  1 N N N 14.546 22.751 -18.334 3.875  -3.106 -1.959 C1  J7O 18 
J7O C11 C17 C  0  1 N N S 16.579 28.114 -18.326 -0.440 -1.808 0.504  C11 J7O 19 
J7O C12 C18 C  0  1 N N N 15.615 27.664 -17.594 -1.848 -1.481 1.016  C12 J7O 20 
J7O C14 C19 C  0  1 Y N N 12.586 27.479 -16.404 -4.360 -0.035 0.248  C14 J7O 21 
J7O C16 C20 C  0  1 Y N N 11.660 25.422 -14.906 -5.287 2.069  1.799  C16 J7O 22 
J7O C18 C21 C  0  1 Y N N 11.120 24.155 -16.953 -6.338 3.132  -0.150 C18 J7O 23 
J7O C19 C22 C  0  1 Y N N 11.117 24.080 -18.355 -6.609 3.099  -1.490 C19 J7O 24 
J7O C2  C23 C  0  1 N N N 16.648 23.838 -17.349 2.996  -1.196 -0.728 C2  J7O 25 
J7O C23 C24 C  0  1 N N N 14.887 29.813 -18.440 -2.153 -3.067 -0.684 C23 J7O 26 
J7O C25 C25 C  0  1 Y N N 17.096 30.360 -19.467 0.083  -4.125 -0.263 C25 J7O 27 
J7O C27 C26 C  0  1 Y N N 17.170 31.302 -21.685 1.827  -5.711 -0.682 C27 J7O 28 
J7O C29 C27 C  0  1 Y N N 19.081 31.482 -20.278 0.285  -6.073 1.113  C29 J7O 29 
J7O C3  C28 C  0  1 Y N N 18.150 23.917 -17.320 3.106  0.190  -0.239 C3  J7O 30 
J7O C30 C29 C  0  1 Y N N 18.390 30.803 -19.256 -0.365 -4.896 0.793  C30 J7O 31 
J7O C31 C30 C  0  1 N N N 18.012 27.633 -17.673 0.265  -0.549 -0.017 C31 J7O 32 
J7O C9  C31 C  0  1 N N N 17.417 26.222 -19.391 1.640  -1.376 1.699  C9  J7O 33 
J7O N2  N3  N  1  1 N N N 21.009 26.253 -18.106 1.282  2.545  2.076  N2  J7O 34 
J7O N4  N4  N  0  1 N N N 14.438 28.787 -17.748 -2.742 -1.832 -0.116 N4  J7O 35 
J7O N5  N5  N  0  1 Y N N 12.124 26.506 -14.324 -4.593 1.084  2.317  N5  J7O 36 
J7O O1  O1  O  0  1 N N N 16.029 24.523 -16.661 2.015  -1.862 -0.454 O1  J7O 37 
J7O O2  O2  O  0  1 N N N 21.997 26.557 -17.499 1.324  3.719  2.399  O2  J7O 38 
J7O O3  O3  O  -1 1 N N N 20.611 26.937 -19.254 0.423  1.816  2.539  O3  J7O 39 
J7O O4  O4  O  0  1 N N N 12.340 29.617 -17.400 -4.407 -1.520 -1.552 O4  J7O 40 
J7O O5  O5  O  0  1 N N N 10.633 22.924 -18.984 -7.331 4.105  -2.052 O5  J7O 41 
J7O BR1 BR1 BR 0  0 N N N 21.221 21.391 -16.255 5.657  3.413  -0.814 BR1 J7O 42 
J7O H1  H1  H  0  1 N N N 16.573 22.288 -18.861 4.764  -1.196 -1.697 H1  J7O 43 
J7O H2  H2  H  0  1 N N N 18.356 21.915 -16.575 4.883  0.626  -1.371 H2  J7O 44 
J7O H3  H3  H  0  1 N N N 22.052 24.029 -17.193 3.391  3.820  1.028  H3  J7O 45 
J7O H4  H4  H  0  1 N N N 16.961 28.350 -20.178 -0.098 -2.360 2.573  H4  J7O 46 
J7O H5  H5  H  0  1 N N N 15.479 27.441 -19.729 0.792  -3.360 1.384  H5  J7O 47 
J7O H6  H6  H  0  1 N N N 12.946 28.418 -14.499 -3.566 -0.710 2.114  H6  J7O 48 
J7O H7  H7  H  0  1 N N N 11.600 25.047 -20.214 -6.372 2.050  -3.348 H7  J7O 49 
J7O H8  H8  H  0  1 N N N 12.455 27.080 -19.113 -5.074 0.222  -2.386 H8  J7O 50 
J7O H9  H9  H  0  1 N N N 16.759 30.083 -17.389 -0.254 -2.449 -1.559 H9  J7O 51 
J7O H10 H10 H  0  1 N N N 15.457 30.305 -20.826 1.531  -3.929 -1.824 H10 J7O 52 
J7O H11 H11 H  0  1 N N N 19.003 32.248 -22.253 1.883  -7.405 0.621  H11 J7O 53 
J7O H12 H12 H  0  1 N N N 14.268 21.985 -19.072 4.760  -3.356 -2.544 H12 J7O 54 
J7O H13 H13 H  0  1 N N N 14.161 22.464 -17.345 3.799  -3.783 -1.108 H13 J7O 55 
J7O H14 H14 H  0  1 N N N 14.114 23.718 -18.629 2.987  -3.206 -2.583 H14 J7O 56 
J7O H15 H15 H  0  1 N N N 15.271 26.685 -17.960 -2.086 -2.087 1.890  H15 J7O 57 
J7O H16 H16 H  0  1 N N N 15.932 27.572 -16.545 -1.931 -0.421 1.254  H16 J7O 58 
J7O H17 H17 H  0  1 N N N 11.311 24.603 -14.295 -5.632 2.870  2.436  H17 J7O 59 
J7O H18 H18 H  0  1 N N N 10.749 23.333 -16.359 -6.692 3.952  0.457  H18 J7O 60 
J7O H19 H19 H  0  1 N N N 14.553 30.762 -17.996 -2.470 -3.198 -1.719 H19 J7O 61 
J7O H20 H20 H  0  1 N N N 14.549 29.759 -19.485 -2.437 -3.934 -0.087 H20 J7O 62 
J7O H21 H21 H  0  1 N N N 16.687 31.494 -22.632 2.685  -6.028 -1.256 H21 J7O 63 
J7O H22 H22 H  0  1 N N N 20.097 31.811 -20.115 -0.060 -6.671 1.944  H22 J7O 64 
J7O H23 H23 H  0  1 N N N 18.871 30.628 -18.305 -1.222 -4.578 1.368  H23 J7O 65 
J7O H24 H24 H  0  1 N N N 18.856 28.236 -18.039 -0.466 0.223  -0.262 H24 J7O 66 
J7O H25 H25 H  0  1 N N N 17.994 27.657 -16.573 0.876  -0.786 -0.888 H25 J7O 67 
J7O H26 H26 H  0  1 N N N 16.750 25.351 -19.465 2.476  -1.753 1.109  H26 J7O 68 
J7O H27 H27 H  0  1 N N N 18.148 26.195 -20.213 1.945  -1.222 2.734  H27 J7O 69 
J7O H28 H28 H  0  1 N N N 10.339 22.305 -18.326 -8.285 3.948  -2.057 H28 J7O 70 
# 
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 
J7O C27 C28 DOUB Y N 1  
J7O C27 C26 SING Y N 2  
J7O C28 C29 SING Y N 3  
J7O C26 C25 DOUB Y N 4  
J7O C29 C30 DOUB Y N 5  
J7O C25 C30 SING Y N 6  
J7O C25 C24 SING N N 7  
J7O C10 C9  SING N N 8  
J7O C10 C11 SING N N 9  
J7O C9  N3  SING N N 10 
J7O O3  N2  SING N N 11 
J7O C20 C21 DOUB Y N 12 
J7O C20 C19 SING Y N 13 
J7O O5  C19 SING N N 14 
J7O C21 C22 SING Y N 15 
J7O C23 C24 SING N N 16 
J7O C23 N4  SING N N 17 
J7O C19 C18 DOUB Y N 18 
J7O C24 C11 SING N N 19 
J7O C1  N1  SING N N 20 
J7O C11 C31 SING N N 21 
J7O C11 C12 SING N N 22 
J7O N1  C2  SING N N 23 
J7O N3  C8  SING N N 24 
J7O N3  C31 SING N N 25 
J7O N2  C7  SING N N 26 
J7O N2  O2  DOUB N N 27 
J7O N4  C12 SING N N 28 
J7O N4  C13 SING N N 29 
J7O C8  C7  DOUB Y N 30 
J7O C8  C3  SING Y N 31 
J7O C7  C6  SING Y N 32 
J7O O4  C13 DOUB N N 33 
J7O C2  C3  SING N N 34 
J7O C2  O1  DOUB N N 35 
J7O C3  C4  DOUB Y N 36 
J7O C6  C5  DOUB Y N 37 
J7O C13 C14 SING N N 38 
J7O C22 C14 DOUB Y N 39 
J7O C22 C17 SING Y N 40 
J7O C18 C17 SING Y N 41 
J7O C4  C5  SING Y N 42 
J7O C5  BR1 SING N N 43 
J7O C14 C15 SING Y N 44 
J7O C17 C16 DOUB Y N 45 
J7O C15 N5  DOUB Y N 46 
J7O C16 N5  SING Y N 47 
J7O N1  H1  SING N N 48 
J7O C4  H2  SING N N 49 
J7O C6  H3  SING N N 50 
J7O C10 H4  SING N N 51 
J7O C10 H5  SING N N 52 
J7O C15 H6  SING N N 53 
J7O C20 H7  SING N N 54 
J7O C21 H8  SING N N 55 
J7O C24 H9  SING N N 56 
J7O C26 H10 SING N N 57 
J7O C28 H11 SING N N 58 
J7O C1  H12 SING N N 59 
J7O C1  H13 SING N N 60 
J7O C1  H14 SING N N 61 
J7O C12 H15 SING N N 62 
J7O C12 H16 SING N N 63 
J7O C16 H17 SING N N 64 
J7O C18 H18 SING N N 65 
J7O C23 H19 SING N N 66 
J7O C23 H20 SING N N 67 
J7O C27 H21 SING N N 68 
J7O C29 H22 SING N N 69 
J7O C30 H23 SING N N 70 
J7O C31 H24 SING N N 71 
J7O C31 H25 SING N N 72 
J7O C9  H26 SING N N 73 
J7O C9  H27 SING N N 74 
J7O O5  H28 SING N N 75 
# 
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 
J7O InChI            InChI                1.03  "InChI=1S/C31H28BrN5O5/c1-33-29(39)24-12-21(32)13-27(37(41)42)28(24)35-10-9-31(17-35)18-36(16-26(31)19-5-3-2-4-6-19)30(40)25-15-34-14-20-11-22(38)7-8-23(20)25/h2-8,11-15,26,38H,9-10,16-18H2,1H3,(H,33,39)/t26-,31+/m1/s1" 
J7O InChIKey         InChI                1.03  CFAZYCDVXXGVDB-NEEKEDPPSA-N                                                                                                                                                                                                 
J7O SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1cc(Br)cc(c1N2CC[C@]3(C2)CN(C[C@@H]3c4ccccc4)C(=O)c5cncc6cc(O)ccc56)[N+]([O-])=O"                                                                                                                                  
J7O SMILES           CACTVS               3.385 "CNC(=O)c1cc(Br)cc(c1N2CC[C]3(C2)CN(C[CH]3c4ccccc4)C(=O)c5cncc6cc(O)ccc56)[N+]([O-])=O"                                                                                                                                     
J7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cc(cc(c1N2CC[C@]3(C2)CN(C[C@@H]3c4ccccc4)C(=O)c5cncc6c5ccc(c6)O)[N+](=O)[O-])Br"                                                                                                                                  
J7O SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cc(cc(c1N2CCC3(C2)CN(CC3c4ccccc4)C(=O)c5cncc6c5ccc(c6)O)[N+](=O)[O-])Br"                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           J7O 
_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        "5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]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 
J7O "Create component" 2021-04-20 PDBJ 
J7O "Initial release"  2022-07-20 RCSB 
# 
