data_GDJ
# 
_chem_comp.id                                    GDJ 
_chem_comp.name                                  "N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpiperazin-1-yl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H41 N7 O8 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-06 
_chem_comp.pdbx_modified_date                    2022-07-01 
_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                        751.872 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GDJ 
_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        7XM4 
_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 
GDJ C10  C1  C 0 1 Y N N 44.565 3.000  15.907 1.076  1.396  -0.132 C10  GDJ 1  
GDJ N12  N1  N 0 1 N N N 47.634 -0.436 13.957 1.934  -3.384 -0.484 N12  GDJ 2  
GDJ C13  C2  C 0 1 N N N 47.487 5.659  16.579 3.475  2.187  2.395  C13  GDJ 3  
GDJ C20  C3  C 0 1 Y N N 48.835 -0.072 11.194 -0.635 -3.970 0.311  C20  GDJ 4  
GDJ C22  C4  C 0 1 Y N N 47.099 6.366  13.113 3.107  3.677  -0.854 C22  GDJ 5  
GDJ C24  C5  C 0 1 Y N N 51.059 -0.376 10.353 -2.691 -4.449 -0.819 C24  GDJ 6  
GDJ C26  C6  C 0 1 Y N N 49.837 1.593  9.713  -2.593 -2.685 0.811  C26  GDJ 7  
GDJ C28  C7  C 0 1 Y N N 47.232 5.500  12.031 2.470  3.205  -1.986 C28  GDJ 8  
GDJ C01  C8  C 0 1 Y N N 48.103 3.252  14.572 4.020  -0.638 0.815  C01  GDJ 9  
GDJ C02  C9  C 0 1 Y N N 48.351 1.921  14.197 3.592  -1.910 0.443  C02  GDJ 10 
GDJ C03  C10 C 0 1 Y N N 47.363 0.954  14.405 2.348  -2.101 -0.115 C03  GDJ 11 
GDJ C04  C11 C 0 1 Y N N 46.073 1.325  14.964 1.493  -0.996 -0.312 C04  GDJ 12 
GDJ C05  C12 C 0 1 Y N N 45.833 2.638  15.336 1.928  0.298  0.066  C05  GDJ 13 
GDJ C06  C13 C 0 1 Y N N 46.865 3.615  15.151 3.209  0.460  0.635  C06  GDJ 14 
GDJ C07  C14 C 0 1 Y N N 45.064 0.337  15.149 0.219  -1.156 -0.879 C07  GDJ 15 
GDJ C08  C15 C 0 1 Y N N 43.822 0.694  15.708 -0.579 -0.068 -1.062 C08  GDJ 16 
GDJ C09  C16 C 0 1 Y N N 43.580 2.028  16.084 -0.154 1.204  -0.684 C09  GDJ 17 
GDJ C16  C17 C 0 1 N N N 48.011 -1.590 14.841 2.263  -3.906 -1.813 C16  GDJ 18 
GDJ C23  C18 C 0 1 Y N N 49.977 -0.817 11.123 -1.353 -4.717 -0.605 C23  GDJ 19 
GDJ C25  C19 C 0 1 Y N N 50.995 0.847  9.661  -3.315 -3.429 -0.113 C25  GDJ 20 
GDJ C27  C20 C 0 1 Y N N 48.752 1.154  10.484 -1.255 -2.957 1.020  C27  GDJ 21 
GDJ C29  C21 C 0 1 Y N N 48.206 5.749  11.072 1.468  3.951  -2.578 C29  GDJ 22 
GDJ C30  C22 C 0 1 Y N N 49.043 6.841  11.209 1.103  5.174  -2.034 C30  GDJ 23 
GDJ C31  C23 C 0 1 Y N N 48.911 7.694  12.303 1.744  5.645  -0.898 C31  GDJ 24 
GDJ C32  C24 C 0 1 Y N N 47.945 7.448  13.264 2.745  4.895  -0.310 C32  GDJ 25 
GDJ C34  C25 C 0 1 N N N 51.050 7.887  10.675 -0.205 7.159  -2.001 C34  GDJ 26 
GDJ C36  C26 C 0 1 N N N 52.757 2.654  8.808  -5.124 -1.890 -0.242 C36  GDJ 27 
GDJ C37  C27 C 0 1 N N N 53.956 2.920  7.822  -6.601 -1.609 -0.350 C37  GDJ 28 
GDJ C40  C28 C 0 1 N N N 52.310 2.373  6.164  -6.495 0.320  1.110  C40  GDJ 29 
GDJ C41  C29 C 0 1 N N N 51.884 1.777  4.974  -6.676 1.839  1.164  C41  GDJ 30 
GDJ C43  C30 C 0 1 N N N 54.046 1.037  4.609  -8.404 1.693  -0.524 C43  GDJ 31 
GDJ C44  C31 C 0 1 N N N 54.468 1.630  5.802  -8.223 0.174  -0.579 C44  GDJ 32 
GDJ C45  C32 C 0 1 N N N 52.350 0.497  2.951  -8.298 3.622  0.936  C45  GDJ 33 
GDJ C46  C33 C 0 1 N N N 50.918 0.002  3.031  -7.706 4.132  2.252  C46  GDJ 34 
GDJ C47  C34 C 0 1 N N N 49.445 -1.555 15.422 3.630  -4.540 -1.779 C47  GDJ 35 
GDJ C50  C35 C 0 1 N N N 46.952 5.400  18.000 4.603  1.663  3.246  C50  GDJ 36 
GDJ N11  N2  N 0 1 N N N 46.733 5.030  15.474 3.653  1.730  1.014  N11  GDJ 37 
GDJ N35  N3  N 0 1 N N N 52.163 1.279  8.824  -4.671 -3.156 -0.327 N35  GDJ 38 
GDJ N39  N4  N 0 1 N N N 53.574 2.294  6.554  -6.835 -0.163 -0.236 N39  GDJ 39 
GDJ N42  N5  N 0 1 N N N 52.775 1.120  4.226  -8.064 2.176  0.821  N42  GDJ 40 
GDJ N48  N6  N 0 1 N N N 50.493 -0.742 14.799 4.191  -4.991 -2.918 N48  GDJ 41 
GDJ N51  N7  N 0 1 N N N 45.918 6.281  18.554 4.589  1.859  4.579  N51  GDJ 42 
GDJ O17  O1  O 0 1 N N N 45.322 7.242  15.018 4.899  1.871  -1.111 O17  GDJ 43 
GDJ O18  O2  O 0 1 N N N 46.166 -0.041 11.753 1.275  -5.665 0.190  O18  GDJ 44 
GDJ O19  O3  O 0 1 N N N 47.135 -2.096 11.952 1.379  -3.826 1.880  O19  GDJ 45 
GDJ O21  O4  O 0 1 N N N 44.647 5.429  13.805 5.182  3.631  0.640  O21  GDJ 46 
GDJ O33  O5  O 0 1 N N N 50.004 7.082  10.249 0.118  5.910  -2.615 O33  GDJ 47 
GDJ O38  O6  O 0 1 N N N 52.327 3.531  9.489  -4.344 -0.975 -0.079 O38  GDJ 48 
GDJ O49  O7  O 0 1 N N N 49.712 -2.205 16.375 4.225  -4.642 -0.728 O49  GDJ 49 
GDJ O52  O8  O 0 1 N N N 47.414 4.515  18.627 5.525  1.066  2.731  O52  GDJ 50 
GDJ S14  S1  S 0 1 N N N 47.408 -0.678 12.206 1.072  -4.314 0.581  S14  GDJ 51 
GDJ S15  S2  S 0 1 N N N 45.850 6.031  14.382 4.379  2.720  -0.098 S15  GDJ 52 
GDJ H101 H1  H 0 0 N N N 44.375 4.022  16.199 1.393  2.387  0.156  H101 GDJ 53 
GDJ H132 H2  H 0 0 N N N 48.521 5.285  16.536 2.526  1.814  2.781  H132 GDJ 54 
GDJ H131 H3  H 0 0 N N N 47.483 6.746  16.412 3.476  3.276  2.421  H131 GDJ 55 
GDJ H241 H4  H 0 0 N N N 51.952 -0.980 10.289 -3.251 -5.032 -1.535 H241 GDJ 56 
GDJ H261 H5  H 0 0 N N N 49.766 2.517  9.159  -3.076 -1.894 1.364  H261 GDJ 57 
GDJ H281 H6  H 0 0 N N N 46.583 4.642  11.938 2.755  2.253  -2.409 H281 GDJ 58 
GDJ H011 H7  H 0 0 N N N 48.863 4.003  14.417 5.000  -0.511 1.251  H011 GDJ 59 
GDJ H021 H8  H 0 0 N N N 49.296 1.647  13.752 4.245  -2.757 0.594  H021 GDJ 60 
GDJ H071 H9  H 0 0 N N N 45.252 -0.687 14.860 -0.126 -2.137 -1.173 H071 GDJ 61 
GDJ H081 H10 H 0 0 N N N 43.056 -0.055 15.848 -1.559 -0.193 -1.498 H081 GDJ 62 
GDJ H091 H11 H 0 0 N N N 42.627 2.301  16.512 -0.809 2.050  -0.831 H091 GDJ 63 
GDJ H161 H12 H 0 0 N N N 47.306 -1.613 15.685 1.523  -4.653 -2.103 H161 GDJ 64 
GDJ H162 H13 H 0 0 N N N 47.908 -2.513 14.252 2.258  -3.090 -2.535 H162 GDJ 65 
GDJ H231 H14 H 0 0 N N N 50.045 -1.750 11.663 -0.867 -5.510 -1.154 H231 GDJ 66 
GDJ H271 H15 H 0 0 N N N 47.852 1.749  10.538 -0.693 -2.379 1.738  H271 GDJ 67 
GDJ H291 H16 H 0 0 N N N 48.309 5.091  10.222 0.971  3.582  -3.463 H291 GDJ 68 
GDJ H311 H17 H 0 0 N N N 49.564 8.549  12.402 1.462  6.597  -0.473 H311 GDJ 69 
GDJ H321 H18 H 0 0 N N N 47.854 8.096  14.123 3.242  5.260  0.577  H321 GDJ 70 
GDJ H342 H19 H 0 0 N N N 51.765 8.026  9.851  -1.005 7.643  -2.562 H342 GDJ 71 
GDJ H343 H20 H 0 0 N N N 50.656 8.865  10.987 -0.534 6.986  -0.976 H343 GDJ 72 
GDJ H341 H21 H 0 0 N N N 51.558 7.408  11.525 0.676  7.800  -1.996 H341 GDJ 73 
GDJ H372 H22 H 0 0 N N N 54.880 2.466  8.211  -6.968 -1.961 -1.315 H372 GDJ 74 
GDJ H371 H23 H 0 0 N N N 54.108 4.001  7.686  -7.129 -2.127 0.450  H371 GDJ 75 
GDJ H401 H24 H 0 0 N N N 52.076 3.444  6.078  -5.459 0.069  1.336  H401 GDJ 76 
GDJ H411 H25 H 0 0 N N N 51.462 2.575  4.346  -6.453 2.196  2.170  H411 GDJ 77 
GDJ H431 H26 H 0 0 N N N 54.281 -0.034 4.689  -7.748 2.164  -1.256 H431 GDJ 78 
GDJ H441 H27 H 0 0 N N N 54.885 0.829  6.430  -8.899 -0.298 0.134  H441 GDJ 79 
GDJ H452 H28 H 0 0 N N N 53.011 -0.354 2.730  -9.370 3.819  0.920  H452 GDJ 80 
GDJ H451 H29 H 0 0 N N N 52.428 1.241  2.145  -7.822 4.135  0.101  H451 GDJ 81 
GDJ H461 H30 H 0 0 N N N 50.633 -0.454 2.071  -7.879 5.205  2.337  H461 GDJ 82 
GDJ H462 H31 H 0 0 N N N 50.833 -0.747 3.832  -8.183 3.619  3.087  H462 GDJ 83 
GDJ H463 H32 H 0 0 N N N 50.249 0.848  3.248  -6.634 3.934  2.268  H463 GDJ 84 
GDJ H351 H33 H 0 0 N N N 52.579 0.592  8.228  -5.284 -3.878 -0.537 H351 GDJ 85 
GDJ H482 H34 H 0 0 N N N 51.418 -0.742 15.179 3.715  -4.909 -3.760 H482 GDJ 86 
GDJ H481 H35 H 0 0 N N N 50.283 -0.188 13.994 5.071  -5.399 -2.897 H481 GDJ 87 
GDJ H511 H36 H 0 0 N N N 45.587 6.139  19.487 3.852  2.336  4.991  H511 GDJ 88 
GDJ H512 H37 H 0 0 N N N 45.544 7.024  17.999 5.315  1.522  5.127  H512 GDJ 89 
GDJ H1   H38 H 0 1 N N N 51.092 1.060  5.237  -6.000 2.311  0.452  H1   GDJ 90 
GDJ H2   H39 H 0 1 N N N 51.706 1.929  6.969  -7.151 -0.151 1.842  H2   GDJ 91 
GDJ H4   H40 H 0 1 N N N 54.647 1.485  3.804  -9.441 1.944  -0.750 H4   GDJ 92 
GDJ H3   H41 H 0 1 N N N 55.264 2.344  5.543  -8.447 -0.183 -1.584 H3   GDJ 93 
# 
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 
GDJ C45 C46  SING N N 1  
GDJ C45 N42  SING N N 2  
GDJ N42 C43  SING N N 3  
GDJ N42 C41  SING N N 4  
GDJ C43 C44  SING N N 5  
GDJ C41 C40  SING N N 6  
GDJ C44 N39  SING N N 7  
GDJ C40 N39  SING N N 8  
GDJ N39 C37  SING N N 9  
GDJ C37 C36  SING N N 10 
GDJ C36 N35  SING N N 11 
GDJ C36 O38  DOUB N N 12 
GDJ N35 C25  SING N N 13 
GDJ C25 C26  DOUB Y N 14 
GDJ C25 C24  SING Y N 15 
GDJ C26 C27  SING Y N 16 
GDJ O33 C34  SING N N 17 
GDJ O33 C30  SING N N 18 
GDJ C24 C23  DOUB Y N 19 
GDJ C27 C20  DOUB Y N 20 
GDJ C29 C30  DOUB Y N 21 
GDJ C29 C28  SING Y N 22 
GDJ C23 C20  SING Y N 23 
GDJ C20 S14  SING N N 24 
GDJ C30 C31  SING Y N 25 
GDJ O18 S14  DOUB N N 26 
GDJ O19 S14  DOUB N N 27 
GDJ C28 C22  DOUB Y N 28 
GDJ S14 N12  SING N N 29 
GDJ C31 C32  DOUB Y N 30 
GDJ C22 C32  SING Y N 31 
GDJ C22 S15  SING N N 32 
GDJ O21 S15  DOUB N N 33 
GDJ N12 C03  SING N N 34 
GDJ N12 C16  SING N N 35 
GDJ C02 C03  DOUB Y N 36 
GDJ C02 C01  SING Y N 37 
GDJ S15 O17  DOUB N N 38 
GDJ S15 N11  SING N N 39 
GDJ C03 C04  SING Y N 40 
GDJ C01 C06  DOUB Y N 41 
GDJ N48 C47  SING N N 42 
GDJ C16 C47  SING N N 43 
GDJ C04 C07  DOUB Y N 44 
GDJ C04 C05  SING Y N 45 
GDJ C07 C08  SING Y N 46 
GDJ C06 C05  SING Y N 47 
GDJ C06 N11  SING N N 48 
GDJ C05 C10  DOUB Y N 49 
GDJ C47 O49  DOUB N N 50 
GDJ N11 C13  SING N N 51 
GDJ C08 C09  DOUB Y N 52 
GDJ C10 C09  SING Y N 53 
GDJ C13 C50  SING N N 54 
GDJ C50 N51  SING N N 55 
GDJ C50 O52  DOUB N N 56 
GDJ C10 H101 SING N N 57 
GDJ C13 H132 SING N N 58 
GDJ C13 H131 SING N N 59 
GDJ C24 H241 SING N N 60 
GDJ C26 H261 SING N N 61 
GDJ C28 H281 SING N N 62 
GDJ C01 H011 SING N N 63 
GDJ C02 H021 SING N N 64 
GDJ C07 H071 SING N N 65 
GDJ C08 H081 SING N N 66 
GDJ C09 H091 SING N N 67 
GDJ C16 H161 SING N N 68 
GDJ C16 H162 SING N N 69 
GDJ C23 H231 SING N N 70 
GDJ C27 H271 SING N N 71 
GDJ C29 H291 SING N N 72 
GDJ C31 H311 SING N N 73 
GDJ C32 H321 SING N N 74 
GDJ C34 H342 SING N N 75 
GDJ C34 H343 SING N N 76 
GDJ C34 H341 SING N N 77 
GDJ C37 H372 SING N N 78 
GDJ C37 H371 SING N N 79 
GDJ C40 H401 SING N N 80 
GDJ C41 H411 SING N N 81 
GDJ C43 H431 SING N N 82 
GDJ C44 H441 SING N N 83 
GDJ C45 H452 SING N N 84 
GDJ C45 H451 SING N N 85 
GDJ C46 H461 SING N N 86 
GDJ C46 H462 SING N N 87 
GDJ C46 H463 SING N N 88 
GDJ N35 H351 SING N N 89 
GDJ N48 H482 SING N N 90 
GDJ N48 H481 SING N N 91 
GDJ N51 H511 SING N N 92 
GDJ N51 H512 SING N N 93 
GDJ C41 H1   SING N N 94 
GDJ C40 H2   SING N N 95 
GDJ C43 H4   SING N N 96 
GDJ C44 H3   SING N N 97 
# 
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 
GDJ InChI            InChI                1.03  "InChI=1S/C35H41N7O8S2/c1-3-39-18-20-40(21-19-39)24-35(45)38-25-8-12-27(13-9-25)51(46,47)41(22-33(36)43)31-16-17-32(30-7-5-4-6-29(30)31)42(23-34(37)44)52(48,49)28-14-10-26(50-2)11-15-28/h4-17H,3,18-24H2,1-2H3,(H2,36,43)(H2,37,44)(H,38,45)" 
GDJ InChIKey         InChI                1.03  KTGQNHLFJOVZNG-UHFFFAOYSA-N                                                                                                                                                                                                                     
GDJ SMILES_CANONICAL CACTVS               3.385 "CCN1CCN(CC1)CC(=O)Nc2ccc(cc2)[S](=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc35"                                                                                                                                           
GDJ SMILES           CACTVS               3.385 "CCN1CCN(CC1)CC(=O)Nc2ccc(cc2)[S](=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc35"                                                                                                                                           
GDJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1CCN(CC1)CC(=O)Nc2ccc(cc2)S(=O)(=O)N(CC(=O)N)c3ccc(c4c3cccc4)N(CC(=O)N)S(=O)(=O)c5ccc(cc5)OC"                                                                                                                                               
GDJ SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1CCN(CC1)CC(=O)Nc2ccc(cc2)S(=O)(=O)N(CC(=O)N)c3ccc(c4c3cccc4)N(CC(=O)N)S(=O)(=O)c5ccc(cc5)OC"                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           GDJ 
_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}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpiperazin-1-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GDJ "Create component" 2022-05-06 PDBJ 
GDJ "Initial release"  2022-07-06 RCSB 
# 
