data_GCI
# 
_chem_comp.id                                    GCI 
_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]-3-morpholin-4-yl-propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H38 N6 O9 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                        738.830 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GCI 
_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        7XM5 
_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 
GCI C10  C1  C 0 1 Y N N 44.810 1.572  15.116 4.756   -0.680 -0.838 C10  GCI 1  
GCI N12  N1  N 0 1 N N N 45.855 6.439  15.280 0.307   -2.343 0.234  N12  GCI 2  
GCI C13  C2  C 0 1 N N N 47.703 0.058  15.211 3.901   2.697  -1.605 C13  GCI 3  
GCI C20  C3  C 0 1 Y N N 47.076 7.870  12.958 -2.016  -2.021 -1.206 C20  GCI 4  
GCI C22  C4  C 0 1 Y N N 48.578 1.179  11.320 6.318   1.523  0.781  C22  GCI 5  
GCI C24  C5  C 0 1 Y N N 48.483 7.542  10.992 -4.329  -1.761 -0.644 C24  GCI 6  
GCI C26  C6  C 0 1 Y N N 49.200 9.044  12.732 -3.240  -0.143 -2.049 C26  GCI 7  
GCI C28  C7  C 0 1 Y N N 48.238 2.308  10.565 7.368   2.056  0.057  C28  GCI 8  
GCI C01  C8  C 0 1 Y N N 47.925 3.434  14.200 1.665   1.083  0.180  C01  GCI 9  
GCI C02  C9  C 0 1 Y N N 47.533 4.764  14.493 0.786   0.012  0.322  C02  GCI 10 
GCI C03  C10 C 0 1 Y N N 46.256 5.030  14.998 1.202   -1.279 0.086  C03  GCI 11 
GCI C04  C11 C 0 1 Y N N 45.332 3.946  15.201 2.535   -1.523 -0.305 C04  GCI 12 
GCI C05  C12 C 0 1 Y N N 45.715 2.650  14.914 3.430   -0.435 -0.449 C05  GCI 13 
GCI C06  C13 C 0 1 Y N N 47.026 2.383  14.413 2.972   0.877  -0.200 C06  GCI 14 
GCI C07  C14 C 0 1 Y N N 44.019 4.189  15.698 2.992   -2.828 -0.552 C07  GCI 15 
GCI C08  C15 C 0 1 Y N N 43.131 3.128  15.896 4.287   -3.029 -0.922 C08  GCI 16 
GCI C09  C16 C 0 1 Y N N 43.528 1.813  15.607 5.165   -1.958 -1.070 C09  GCI 17 
GCI C16  C17 C 0 1 N N N 45.691 6.967  16.620 0.092   -2.941 1.554  C16  GCI 18 
GCI C23  C18 C 0 1 Y N N 47.306 7.257  11.721 -3.148  -2.472 -0.553 C23  GCI 19 
GCI C25  C19 C 0 1 Y N N 49.428 8.443  11.495 -4.378  -0.591 -1.391 C25  GCI 20 
GCI C27  C20 C 0 1 Y N N 48.022 8.763  13.462 -2.061  -0.856 -1.951 C27  GCI 21 
GCI C29  C21 C 0 1 Y N N 49.170 2.882  9.721  8.554   1.357  -0.060 C29  GCI 22 
GCI C30  C22 C 0 1 Y N N 50.443 2.333  9.621  8.690   0.119  0.550  C30  GCI 23 
GCI C31  C23 C 0 1 Y N N 50.780 1.203  10.363 7.635   -0.414 1.276  C31  GCI 24 
GCI C32  C24 C 0 1 Y N N 49.840 0.622  11.213 6.453   0.291  1.395  C32  GCI 25 
GCI C34  C25 C 0 1 N N N 50.948 2.895  7.421  9.925   -1.840 1.090  C34  GCI 26 
GCI C36  C26 C 0 1 N N N 51.295 10.054 10.559 -6.426  0.161  -0.443 C36  GCI 27 
GCI C37  C27 C 0 1 N N N 50.719 11.351 11.205 -7.764  0.840  -0.584 C37  GCI 28 
GCI C39  C28 C 0 1 N N N 51.432 12.629 10.719 -8.532  0.732  0.735  C39  GCI 29 
GCI C40  C29 C 0 1 N N N 46.810 6.675  17.605 -0.952  -2.152 2.300  C40  GCI 30 
GCI C43  C30 C 0 1 N N N 49.169 -0.375 15.256 2.834   3.761  -1.618 C43  GCI 31 
GCI C47  C31 C 0 1 N N N 50.074 14.251 10.143 -10.693 0.675  -0.357 C47  GCI 32 
GCI C48  C32 C 0 1 N N N 49.238 14.874 9.013  -12.016 1.429  -0.516 C48  GCI 33 
GCI C50  C33 C 0 1 N N N 51.131 14.577 7.811  -11.830 2.265  1.721  C50  GCI 34 
GCI C51  C34 C 0 1 N N N 51.672 13.440 8.695  -10.503 1.519  1.902  C51  GCI 35 
GCI N11  N2  N 0 1 N N N 47.386 0.970  14.096 3.842   1.962  -0.339 N11  GCI 36 
GCI N35  N3  N 0 1 N N N 50.674 8.719  10.712 -5.572  0.131  -1.485 N35  GCI 37 
GCI N41  N4  N 0 1 N N N 46.757 7.286  18.924 -1.233  -2.450 3.584  N41  GCI 38 
GCI N44  N5  N 0 1 N N N 50.197 0.410  14.582 2.620   4.487  -2.733 N44  GCI 39 
GCI N46  N6  N 0 1 N N N 50.808 13.148 9.731  -9.836  1.393  0.598  N46  GCI 40 
GCI O17  O1  O 0 1 N N N 47.243 -0.998 12.297 4.172   1.941  2.107  O17  GCI 41 
GCI O18  O2  O 0 1 N N N 44.793 8.680  14.351 0.264   -2.577 -2.222 O18  GCI 42 
GCI O19  O3  O 0 1 N N N 44.512 6.883  13.028 -0.871  -4.265 -0.769 O19  GCI 43 
GCI O21  O4  O 0 1 N N N 46.010 0.864  11.822 5.128   3.785  0.717  O21  GCI 44 
GCI O33  O5  O 0 1 N N N 51.376 2.922  8.756  9.855   -0.571 0.436  O33  GCI 45 
GCI O38  O6  O 0 1 N N N 52.281 10.132 9.914  -6.116  -0.358 0.609  O38  GCI 46 
GCI O42  O7  O 0 1 N N N 47.702 5.952  17.320 -1.540  -1.248 1.744  O42  GCI 47 
GCI O45  O8  O 0 1 N N N 49.467 -1.362 15.854 2.167   3.963  -0.626 O45  GCI 48 
GCI O49  O9  O 0 1 N N N 49.749 14.566 7.771  -12.635 1.570  0.765  O49  GCI 49 
GCI S14  S1  S 0 1 N N N 45.509 7.485  13.921 -0.510  -2.927 -1.082 S14  GCI 50 
GCI S15  S2  S 0 1 N N N 47.295 0.460  12.413 4.807   2.417  0.928  S15  GCI 51 
GCI H101 H1  H 0 0 N N N 45.117 0.562  14.888 5.448   0.141  -0.956 H101 GCI 52 
GCI H131 H2  H 0 0 N N N 47.463 0.568  16.155 3.737   2.007  -2.433 H131 GCI 53 
GCI H132 H3  H 0 0 N N N 47.078 -0.842 15.111 4.880   3.164  -1.709 H132 GCI 54 
GCI H241 H4  H 0 0 N N N 48.654 7.061  10.040 -5.212  -2.112 -0.131 H241 GCI 55 
GCI H261 H5  H 0 0 N N N 49.929 9.730  13.136 -3.275  0.766  -2.632 H261 GCI 56 
GCI H281 H6  H 0 0 N N N 47.247 2.731  10.642 7.261   3.021  -0.418 H281 GCI 57 
GCI H011 H7  H 0 0 N N N 48.913 3.232  13.814 1.317   2.087  0.370  H011 GCI 58 
GCI H021 H8  H 0 0 N N N 48.224 5.577  14.325 -0.235  0.197  0.621  H021 GCI 59 
GCI H071 H9  H 0 0 N N N 43.708 5.199  15.923 2.322   -3.667 -0.445 H071 GCI 60 
GCI H081 H10 H 0 0 N N N 42.137 3.320  16.272 4.636   -4.033 -1.112 H081 GCI 61 
GCI H091 H11 H 0 0 N N N 42.844 0.992  15.764 6.185   -2.143 -1.373 H091 GCI 62 
GCI H161 H12 H 0 0 N N N 45.594 8.060  16.539 -0.246  -3.971 1.436  H161 GCI 63 
GCI H162 H13 H 0 0 N N N 44.763 6.546  17.034 1.027   -2.929 2.115  H162 GCI 64 
GCI H231 H14 H 0 0 N N N 46.581 6.563  11.322 -3.109  -3.381 0.028  H231 GCI 65 
GCI H271 H15 H 0 0 N N N 47.854 9.242  14.415 -1.174  -0.504 -2.456 H271 GCI 66 
GCI H291 H16 H 0 0 N N N 48.910 3.755  9.141  9.373   1.774  -0.626 H291 GCI 67 
GCI H311 H17 H 0 0 N N N 51.769 0.777  10.280 7.739   -1.379 1.752  H311 GCI 68 
GCI H321 H18 H 0 0 N N N 50.095 -0.258 11.785 5.632   -0.123 1.960  H321 GCI 69 
GCI H342 H19 H 0 0 N N N 51.709 3.366  6.782  9.767   -1.706 2.160  H342 GCI 70 
GCI H343 H20 H 0 0 N N N 50.799 1.852  7.105  9.154   -2.498 0.689  H343 GCI 71 
GCI H341 H21 H 0 0 N N N 50.000 3.445  7.329  10.906  -2.283 0.920  H341 GCI 72 
GCI H372 H22 H 0 0 N N N 49.651 11.426 10.951 -7.614  1.890  -0.832 H372 GCI 73 
GCI H371 H23 H 0 0 N N N 50.832 11.280 12.297 -8.334  0.356  -1.377 H371 GCI 74 
GCI H392 H24 H 0 0 N N N 52.455 12.374 10.406 -8.681  -0.319 0.984  H392 GCI 75 
GCI H391 H25 H 0 0 N N N 51.471 13.356 11.543 -7.961  1.215  1.529  H391 GCI 76 
GCI H471 H26 H 0 0 N N N 50.770 15.012 10.524 -10.889 -0.331 0.014  H471 GCI 77 
GCI H472 H27 H 0 0 N N N 49.395 13.938 10.950 -10.190 0.615  -1.323 H472 GCI 78 
GCI H481 H28 H 0 0 N N N 49.232 15.967 9.135  -11.824 2.416  -0.938 H481 GCI 79 
GCI H482 H29 H 0 0 N N N 48.208 14.492 9.079  -12.675 0.871  -1.181 H482 GCI 80 
GCI H502 H30 H 0 0 N N N 51.520 14.453 6.790  -12.354 2.311  2.675  H502 GCI 81 
GCI H501 H31 H 0 0 N N N 51.470 15.541 8.219  -11.633 3.276  1.365  H501 GCI 82 
GCI H512 H32 H 0 0 N N N 51.806 12.540 8.077  -9.863  2.076  2.586  H512 GCI 83 
GCI H511 H33 H 0 0 N N N 52.642 13.744 9.114  -10.696 0.527  2.310  H511 GCI 84 
GCI H351 H34 H 0 0 N N N 51.119 7.946  10.260 -5.786  0.610  -2.301 H351 GCI 85 
GCI H411 H35 H 0 0 N N N 47.476 7.095  19.593 -0.763  -3.172 4.028  H411 GCI 86 
GCI H412 H36 H 0 0 N N N 46.002 7.897  19.162 -1.906  -1.941 4.064  H412 GCI 87 
GCI H441 H37 H 0 0 N N N 51.153 0.120  14.621 3.154   4.325  -3.527 H441 GCI 88 
GCI H442 H38 H 0 0 N N N 49.945 1.238  14.081 1.933   5.172  -2.742 H442 GCI 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 
GCI C34 O33  SING N N 1  
GCI O49 C50  SING N N 2  
GCI O49 C48  SING N N 3  
GCI C50 C51  SING N N 4  
GCI C51 N46  SING N N 5  
GCI O33 C30  SING N N 6  
GCI C48 C47  SING N N 7  
GCI C30 C29  DOUB Y N 8  
GCI C30 C31  SING Y N 9  
GCI C29 C28  SING Y N 10 
GCI N46 C47  SING N N 11 
GCI N46 C39  SING N N 12 
GCI O38 C36  DOUB N N 13 
GCI C31 C32  DOUB Y N 14 
GCI C36 N35  SING N N 15 
GCI C36 C37  SING N N 16 
GCI C28 C22  DOUB Y N 17 
GCI N35 C25  SING N N 18 
GCI C39 C37  SING N N 19 
GCI C24 C25  DOUB Y N 20 
GCI C24 C23  SING Y N 21 
GCI C32 C22  SING Y N 22 
GCI C22 S15  SING N N 23 
GCI C25 C26  SING Y N 24 
GCI C23 C20  DOUB Y N 25 
GCI O21 S15  DOUB N N 26 
GCI O17 S15  DOUB N N 27 
GCI S15 N11  SING N N 28 
GCI C26 C27  DOUB Y N 29 
GCI C20 C27  SING Y N 30 
GCI C20 S14  SING N N 31 
GCI O19 S14  DOUB N N 32 
GCI S14 O18  DOUB N N 33 
GCI S14 N12  SING N N 34 
GCI N11 C06  SING N N 35 
GCI N11 C13  SING N N 36 
GCI C01 C06  DOUB Y N 37 
GCI C01 C02  SING Y N 38 
GCI C06 C05  SING Y N 39 
GCI C02 C03  DOUB Y N 40 
GCI N44 C43  SING N N 41 
GCI C05 C10  DOUB Y N 42 
GCI C05 C04  SING Y N 43 
GCI C03 C04  SING Y N 44 
GCI C03 N12  SING N N 45 
GCI C10 C09  SING Y N 46 
GCI C04 C07  DOUB Y N 47 
GCI C13 C43  SING N N 48 
GCI C43 O45  DOUB N N 49 
GCI N12 C16  SING N N 50 
GCI C09 C08  DOUB Y N 51 
GCI C07 C08  SING Y N 52 
GCI C16 C40  SING N N 53 
GCI O42 C40  DOUB N N 54 
GCI C40 N41  SING N N 55 
GCI C10 H101 SING N N 56 
GCI C13 H131 SING N N 57 
GCI C13 H132 SING N N 58 
GCI C24 H241 SING N N 59 
GCI C26 H261 SING N N 60 
GCI C28 H281 SING N N 61 
GCI C01 H011 SING N N 62 
GCI C02 H021 SING N N 63 
GCI C07 H071 SING N N 64 
GCI C08 H081 SING N N 65 
GCI C09 H091 SING N N 66 
GCI C16 H161 SING N N 67 
GCI C16 H162 SING N N 68 
GCI C23 H231 SING N N 69 
GCI C27 H271 SING N N 70 
GCI C29 H291 SING N N 71 
GCI C31 H311 SING N N 72 
GCI C32 H321 SING N N 73 
GCI C34 H342 SING N N 74 
GCI C34 H343 SING N N 75 
GCI C34 H341 SING N N 76 
GCI C37 H372 SING N N 77 
GCI C37 H371 SING N N 78 
GCI C39 H392 SING N N 79 
GCI C39 H391 SING N N 80 
GCI C47 H471 SING N N 81 
GCI C47 H472 SING N N 82 
GCI C48 H481 SING N N 83 
GCI C48 H482 SING N N 84 
GCI C50 H502 SING N N 85 
GCI C50 H501 SING N N 86 
GCI C51 H512 SING N N 87 
GCI C51 H511 SING N N 88 
GCI N35 H351 SING N N 89 
GCI N41 H411 SING N N 90 
GCI N41 H412 SING N N 91 
GCI N44 H441 SING N N 92 
GCI N44 H442 SING N N 93 
# 
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 
GCI InChI            InChI                1.03  "InChI=1S/C34H38N6O9S2/c1-48-25-8-12-27(13-9-25)51(46,47)40(23-33(36)42)31-15-14-30(28-4-2-3-5-29(28)31)39(22-32(35)41)50(44,45)26-10-6-24(7-11-26)37-34(43)16-17-38-18-20-49-21-19-38/h2-15H,16-23H2,1H3,(H2,35,41)(H2,36,42)(H,37,43)" 
GCI InChIKey         InChI                1.03  LPZLKTRPPNJXSS-UHFFFAOYSA-N                                                                                                                                                                                                              
GCI SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCOCC4)cc3)c5ccccc25"                                                                                                                                       
GCI SMILES           CACTVS               3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCN4CCOCC4)cc3)c5ccccc25"                                                                                                                                       
GCI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCN5CCOCC5"                                                                                                                                           
GCI SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCN5CCOCC5"                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           GCI 
_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]-3-morpholin-4-yl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GCI "Create component" 2022-05-06 PDBJ 
GCI "Initial release"  2022-07-06 RCSB 
# 
