data_JE5
# 
_chem_comp.id                                    JE5 
_chem_comp.name                                  "8-[[4-[2-[2-[2-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]sulfonylamino]-~{N}-(cyclohexylmethyl)-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H40 F N6 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-04-26 
_chem_comp.pdbx_modified_date                    2022-09-02 
_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                        703.758 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JE5 
_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        7ZOG 
_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 
JE5 N1  N1  N 0 1 N N N 2.105  5.737  52.393 4.075   0.848  1.892  N1  JE5 1  
JE5 C7  C1  C 0 1 N N N -0.506 9.774  53.552 6.523   0.684  -2.476 C7  JE5 2  
JE5 C8  C2  C 0 1 N N N 0.354  8.936  54.160 6.000   -0.182 -1.574 C8  JE5 3  
JE5 N2  N2  N 0 1 N N N -0.149 0.394  47.510 -2.544  1.330  -1.464 N2  JE5 4  
JE5 C9  C3  C 0 1 N N N 0.894  9.215  55.534 6.315   -1.623 -1.714 C9  JE5 5  
JE5 O1  O1  O 0 1 N N N 0.910  7.842  53.547 5.213   0.203  -0.563 O1  JE5 6  
JE5 C1  C4  C 0 1 Y N N 1.212  6.418  50.205 4.495   3.172  1.416  C1  JE5 7  
JE5 O5  O2  O 0 1 N N N -1.297 0.064  49.422 -1.989  3.477  -1.340 O5  JE5 8  
JE5 C5  C5  C 0 1 Y N N -0.336 8.297  50.102 5.551   3.848  -0.633 C5  JE5 9  
JE5 C6  C6  C 0 1 N N N -0.868 9.601  52.169 6.228   2.118  -2.314 C6  JE5 10 
JE5 N3  N3  N 0 1 N N N -6.749 2.094  38.521 -12.758 -0.772 -0.348 N3  JE5 11 
JE5 C4  C7  C 0 1 Y N N -0.201 8.488  51.483 5.632   2.510  -1.021 C4  JE5 12 
JE5 O4  O3  O 0 1 N N N 3.396  3.830  53.087 2.400   -0.094 3.439  O4  JE5 13 
JE5 C3  C8  C 0 1 Y N N 0.643  7.644  52.211 5.139   1.494  -0.187 C3  JE5 14 
JE5 O3  O4  O 0 1 N N N 4.057  5.004  51.018 2.975   2.336  3.524  O3  JE5 15 
JE5 C2  C9  C 0 1 Y N N 1.323  6.591  51.587 4.569   1.842  1.042  C2  JE5 16 
JE5 N4  N4  N 1 1 N N N -7.360 1.724  39.596 -13.869 -0.835 -0.191 N4  JE5 17 
JE5 N5  N5  N 0 1 N N N -8.116 1.491  40.461 -14.980 -0.897 -0.034 N5  JE5 18 
JE5 C31 C10 C 0 1 N N N -5.281 1.888  38.216 -12.095 0.534  -0.385 C31 JE5 19 
JE5 C30 C11 C 0 1 N N N -4.740 0.504  38.512 -11.052 0.609  0.731  C30 JE5 20 
JE5 O8  O5  O 0 1 N N N -4.106 0.500  39.795 -10.019 -0.346 0.482  O8  JE5 21 
JE5 C29 C12 C 0 1 N N N -2.741 0.924  39.859 -8.988  -0.358 1.472  C29 JE5 22 
JE5 C28 C13 C 0 1 N N N -2.521 1.755  41.118 -7.941  -1.413 1.105  C28 JE5 23 
JE5 O7  O6  O 0 1 N N N -2.747 0.973  42.295 -7.293  -1.038 -0.111 O7  JE5 24 
JE5 C27 C14 C 0 1 N N N -3.152 1.704  43.454 -6.292  -1.960 -0.545 C27 JE5 25 
JE5 C26 C15 C 0 1 N N N -3.347 0.779  44.631 -5.668  -1.460 -1.849 C26 JE5 26 
JE5 O6  O7  O 0 1 N N N -2.115 0.620  45.338 -4.973  -0.235 -1.606 O6  JE5 27 
JE5 C25 C16 C 0 1 N N N -2.099 -0.485 46.254 -4.350  0.320  -2.766 C25 JE5 28 
JE5 C24 C17 C 0 1 N N N -0.689 -0.731 46.752 -3.640  1.622  -2.390 C24 JE5 29 
JE5 C23 C18 C 0 1 N N N -0.385 0.605  48.809 -1.774  2.332  -0.994 C23 JE5 30 
JE5 C20 C19 C 0 1 Y N N 0.490  1.601  49.496 -0.667  2.038  -0.059 C20 JE5 31 
JE5 C19 C20 C 0 1 Y N N -0.078 2.363  50.517 0.132   3.073  0.429  C19 JE5 32 
JE5 C18 C21 C 0 1 Y N N 0.691  3.252  51.250 1.163   2.791  1.301  C18 JE5 33 
JE5 C21 C22 C 0 1 Y N N 1.843  1.764  49.206 -0.420  0.724  0.343  C21 JE5 34 
JE5 C22 C23 C 0 1 Y N N 2.619  2.662  49.928 0.614   0.456  1.217  C22 JE5 35 
JE5 C17 C24 C 0 1 Y N N 2.035  3.399  50.946 1.406   1.486  1.692  C17 JE5 36 
JE5 S   S1  S 0 1 N N N 3.028  4.511  51.882 2.725   1.135  2.806  S   JE5 37 
JE5 O   O8  O 0 1 N N N -1.714 10.325 51.599 6.461   2.930  -3.192 O   JE5 38 
JE5 C   C25 C 0 1 Y N N 0.391  7.284  49.511 4.982   4.171  0.582  C   JE5 39 
JE5 F   F1  F 0 1 N N N 0.294  7.134  48.177 4.898   5.465  0.964  F   JE5 40 
JE5 O2  O9  O 0 1 N N N 0.638  10.291 56.122 7.028   -2.004 -2.622 O2  JE5 41 
JE5 N   N6  N 0 1 N N N 1.670  8.265  56.063 5.812   -2.512 -0.835 N   JE5 42 
JE5 C10 C26 C 0 1 N N N 2.479  8.488  57.263 6.123   -3.937 -0.973 C10 JE5 43 
JE5 C11 C27 C 0 1 N N N 3.950  8.618  56.931 5.432   -4.721 0.144  C11 JE5 44 
JE5 C16 C28 C 0 1 N N N 4.768  8.826  58.210 5.857   -6.189 0.074  C16 JE5 45 
JE5 C15 C29 C 0 1 N N N 6.252  9.004  57.911 5.166   -6.973 1.192  C15 JE5 46 
JE5 C14 C30 C 0 1 N N N 6.473  10.186 56.959 3.649   -6.872 1.023  C14 JE5 47 
JE5 C13 C31 C 0 1 N N N 5.701  9.991  55.680 3.224   -5.404 1.093  C13 JE5 48 
JE5 C12 C32 C 0 1 N N N 4.210  9.794  55.961 3.915   -4.620 -0.025 C12 JE5 49 
JE5 H1  H1  H 0 1 N N N 2.728  6.344  52.886 4.522   -0.012 1.943  H1  JE5 50 
JE5 H2  H2  H 0 1 N N N -0.933 10.592 54.112 7.143   0.333  -3.288 H2  JE5 51 
JE5 H3  H3  H 0 1 N N N 0.434  1.048  47.027 -2.372  0.416  -1.188 H3  JE5 52 
JE5 H4  H4  H 0 1 N N N 1.751  5.632  49.696 4.054   3.436  2.365  H4  JE5 53 
JE5 H5  H5  H 0 1 N N N -0.991 8.925  49.516 5.924   4.625  -1.284 H5  JE5 54 
JE5 H6  H6  H 0 1 N N N -9.037 1.818  40.251 -15.340 -0.960 0.865  H6  JE5 55 
JE5 H7  H7  H 0 1 N N N -4.706 2.611  38.813 -11.605 0.665  -1.350 H7  JE5 56 
JE5 H8  H8  H 0 1 N N N -5.126 2.091  37.146 -12.836 1.321  -0.244 H8  JE5 57 
JE5 H9  H9  H 0 1 N N N -5.568 -0.221 38.511 -10.622 1.610  0.760  H9  JE5 58 
JE5 H10 H10 H 0 1 N N N -4.007 0.225  37.741 -11.527 0.390  1.688  H10 JE5 59 
JE5 H11 H11 H 0 1 N N N -2.085 0.042  39.884 -8.515  0.623  1.516  H11 JE5 60 
JE5 H12 H12 H 0 1 N N N -2.505 1.532  38.973 -9.420  -0.598 2.444  H12 JE5 61 
JE5 H13 H13 H 0 1 N N N -1.486 2.127  41.127 -7.203  -1.484 1.904  H13 JE5 62 
JE5 H14 H14 H 0 1 N N N -3.217 2.607  41.113 -8.429  -2.379 0.974  H14 JE5 63 
JE5 H15 H15 H 0 1 N N N -2.377 2.445  43.702 -5.519  -2.043 0.219  H15 JE5 64 
JE5 H16 H16 H 0 1 N N N -4.099 2.221  43.241 -6.745  -2.938 -0.710 H16 JE5 65 
JE5 H17 H17 H 0 1 N N N -4.103 1.205  45.307 -4.968  -2.206 -2.227 H17 JE5 66 
JE5 H18 H18 H 0 1 N N N -3.689 -0.202 44.270 -6.453  -1.293 -2.587 H18 JE5 67 
JE5 H19 H19 H 0 1 N N N -2.752 -0.257 47.109 -3.623  -0.389 -3.163 H19 JE5 68 
JE5 H20 H20 H 0 1 N N N -2.466 -1.387 45.742 -5.108  0.525  -3.523 H20 JE5 69 
JE5 H21 H21 H 0 1 N N N -0.696 -1.620 47.400 -4.350  2.298  -1.913 H21 JE5 70 
JE5 H22 H22 H 0 1 N N N -0.038 -0.915 45.885 -3.241  2.091  -3.290 H22 JE5 71 
JE5 H23 H23 H 0 1 N N N -1.130 2.259  50.739 -0.056  4.091  0.124  H23 JE5 72 
JE5 H24 H24 H 0 1 N N N 0.247  3.825  52.051 1.782   3.591  1.680  H24 JE5 73 
JE5 H25 H25 H 0 1 N N N 2.293  1.186  48.412 -1.038  -0.081 -0.027 H25 JE5 74 
JE5 H26 H26 H 0 1 N N N 3.667  2.785  49.698 0.806   -0.559 1.529  H26 JE5 75 
JE5 H27 H27 H 0 1 N N N 1.700  7.368  55.623 5.243   -2.208 -0.110 H27 JE5 76 
JE5 H28 H28 H 0 1 N N N 2.141  9.413  57.754 5.769   -4.293 -1.940 H28 JE5 77 
JE5 H29 H29 H 0 1 N N N 2.342  7.638  57.948 7.202   -4.081 -0.906 H29 JE5 78 
JE5 H30 H30 H 0 1 N N N 4.287  7.689  56.448 5.719   -4.305 1.110  H30 JE5 79 
JE5 H31 H31 H 0 1 N N N 4.399  9.724  58.727 5.570   -6.604 -0.892 H31 JE5 80 
JE5 H32 H32 H 0 1 N N N 4.639  7.949  58.862 6.938   -6.261 0.195  H32 JE5 81 
JE5 H33 H33 H 0 1 N N N 6.639  8.086  57.444 5.468   -8.019 1.142  H33 JE5 82 
JE5 H34 H34 H 0 1 N N N 6.790  9.192  58.852 5.452   -6.558 2.158  H34 JE5 83 
JE5 H35 H35 H 0 1 N N N 7.545  10.266 56.725 3.362   -7.288 0.057  H35 JE5 84 
JE5 H36 H36 H 0 1 N N N 6.134  11.111 57.448 3.157   -7.431 1.819  H36 JE5 85 
JE5 H37 H37 H 0 1 N N N 6.089  9.104  55.158 2.144   -5.332 0.972  H37 JE5 86 
JE5 H38 H38 H 0 1 N N N 5.832  10.878 55.042 3.511   -4.988 2.059  H38 JE5 87 
JE5 H39 H39 H 0 1 N N N 3.808  10.716 56.406 3.613   -3.574 0.025  H39 JE5 88 
JE5 H40 H40 H 0 1 N N N 3.694  9.591  55.011 3.629   -5.035 -0.991 H40 JE5 89 
# 
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 
JE5 C31 C30 SING N N 1  
JE5 C31 N3  SING N N 2  
JE5 C30 O8  SING N N 3  
JE5 N3  N4  DOUB N N 4  
JE5 N4  N5  DOUB N N 5  
JE5 O8  C29 SING N N 6  
JE5 C29 C28 SING N N 7  
JE5 C28 O7  SING N N 8  
JE5 O7  C27 SING N N 9  
JE5 C27 C26 SING N N 10 
JE5 C26 O6  SING N N 11 
JE5 O6  C25 SING N N 12 
JE5 C25 C24 SING N N 13 
JE5 C24 N2  SING N N 14 
JE5 N2  C23 SING N N 15 
JE5 F   C   SING N N 16 
JE5 C23 O5  DOUB N N 17 
JE5 C23 C20 SING N N 18 
JE5 C21 C20 DOUB Y N 19 
JE5 C21 C22 SING Y N 20 
JE5 C20 C19 SING Y N 21 
JE5 C   C5  DOUB Y N 22 
JE5 C   C1  SING Y N 23 
JE5 C22 C17 DOUB Y N 24 
JE5 C5  C4  SING Y N 25 
JE5 C1  C2  DOUB Y N 26 
JE5 C19 C18 DOUB Y N 27 
JE5 C17 C18 SING Y N 28 
JE5 C17 S   SING N N 29 
JE5 O3  S   DOUB N N 30 
JE5 C4  C6  SING N N 31 
JE5 C4  C3  DOUB Y N 32 
JE5 C2  C3  SING Y N 33 
JE5 C2  N1  SING N N 34 
JE5 O   C6  DOUB N N 35 
JE5 S   N1  SING N N 36 
JE5 S   O4  DOUB N N 37 
JE5 C6  C7  SING N N 38 
JE5 C3  O1  SING N N 39 
JE5 O1  C8  SING N N 40 
JE5 C7  C8  DOUB N N 41 
JE5 C8  C9  SING N N 42 
JE5 C9  N   SING N N 43 
JE5 C9  O2  DOUB N N 44 
JE5 C13 C12 SING N N 45 
JE5 C13 C14 SING N N 46 
JE5 C12 C11 SING N N 47 
JE5 N   C10 SING N N 48 
JE5 C11 C10 SING N N 49 
JE5 C11 C16 SING N N 50 
JE5 C14 C15 SING N N 51 
JE5 C15 C16 SING N N 52 
JE5 N1  H1  SING N N 53 
JE5 C7  H2  SING N N 54 
JE5 N2  H3  SING N N 55 
JE5 C1  H4  SING N N 56 
JE5 C5  H5  SING N N 57 
JE5 N5  H6  SING N N 58 
JE5 C31 H7  SING N N 59 
JE5 C31 H8  SING N N 60 
JE5 C30 H9  SING N N 61 
JE5 C30 H10 SING N N 62 
JE5 C29 H11 SING N N 63 
JE5 C29 H12 SING N N 64 
JE5 C28 H13 SING N N 65 
JE5 C28 H14 SING N N 66 
JE5 C27 H15 SING N N 67 
JE5 C27 H16 SING N N 68 
JE5 C26 H17 SING N N 69 
JE5 C26 H18 SING N N 70 
JE5 C25 H19 SING N N 71 
JE5 C25 H20 SING N N 72 
JE5 C24 H21 SING N N 73 
JE5 C24 H22 SING N N 74 
JE5 C19 H23 SING N N 75 
JE5 C18 H24 SING N N 76 
JE5 C21 H25 SING N N 77 
JE5 C22 H26 SING N N 78 
JE5 N   H27 SING N N 79 
JE5 C10 H28 SING N N 80 
JE5 C10 H29 SING N N 81 
JE5 C11 H30 SING N N 82 
JE5 C16 H31 SING N N 83 
JE5 C16 H32 SING N N 84 
JE5 C15 H33 SING N N 85 
JE5 C15 H34 SING N N 86 
JE5 C14 H35 SING N N 87 
JE5 C14 H36 SING N N 88 
JE5 C13 H37 SING N N 89 
JE5 C13 H38 SING N N 90 
JE5 C12 H39 SING N N 91 
JE5 C12 H40 SING N N 92 
# 
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 
JE5 InChI            InChI                1.06  "InChI=1S/C32H39FN6O9S/c33-24-18-26-28(40)20-29(32(42)36-21-22-4-2-1-3-5-22)48-30(26)27(19-24)38-49(43,44)25-8-6-23(7-9-25)31(41)35-10-12-45-14-16-47-17-15-46-13-11-37-39-34/h6-9,18-20,22,34,38H,1-5,10-17,21H2,(H-,35,36,41,42)/p+1" 
JE5 InChIKey         InChI                1.06  ZRZFXVZOMQBHDA-UHFFFAOYSA-O                                                                                                                                                                                                             
JE5 SMILES_CANONICAL CACTVS               3.385 "Fc1cc(N[S](=O)(=O)c2ccc(cc2)C(=O)NCCOCCOCCOCCN=[N+]=N)c3OC(=CC(=O)c3c1)C(=O)NCC4CCCCC4"                                                                                                                                                
JE5 SMILES           CACTVS               3.385 "Fc1cc(N[S](=O)(=O)c2ccc(cc2)C(=O)NCCOCCOCCOCCN=[N+]=N)c3OC(=CC(=O)c3c1)C(=O)NCC4CCCCC4"                                                                                                                                                
JE5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)NCCOCCOCCOCCN=[N+]=N)S(=O)(=O)Nc2cc(cc3c2OC(=CC3=O)C(=O)NCC4CCCCC4)F"                                                                                                                                                    
JE5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)NCCOCCOCCOCCN=[N+]=N)S(=O)(=O)Nc2cc(cc3c2OC(=CC3=O)C(=O)NCC4CCCCC4)F"                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           JE5 
_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        "azanylidene-[2-[2-[2-[2-[[4-[[2-(cyclohexylmethylcarbamoyl)-6-fluoranyl-4-oxidanylidene-chromen-8-yl]sulfamoyl]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]ethylimino]azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JE5 "Create component"  2022-04-26 PDBE 
JE5 "Modify descriptor" 2022-08-22 RCSB 
JE5 "Initial release"   2022-09-07 RCSB 
# 
