data_6XJ
# 
_chem_comp.id                                    6XJ 
_chem_comp.name                                  
"(3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H36 Br Cl2 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-07-14 
_chem_comp.pdbx_modified_date                    2017-01-06 
_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                        717.480 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6XJ 
_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        5KU9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
6XJ C1  C1  C  0 1 N N N -0.544 -3.607  22.495 4.201   -4.733 -0.204 C1  6XJ 1  
6XJ C2  C2  C  0 1 N N N -1.376 -3.980  23.700 5.199   -4.140 -1.164 C2  6XJ 2  
6XJ C3  C3  C  0 1 N N R -1.895 -5.422  23.609 5.217   -2.618 -1.005 C3  6XJ 3  
6XJ C7  C4  C  0 1 Y N N -2.181 -9.917  24.368 5.771   1.696  -2.161 C7  6XJ 4  
6XJ C8  C5  C  0 1 Y N N -1.850 -10.487 23.146 6.609   2.177  -1.171 C8  6XJ 5  
6XJ C9  C6  C  0 1 Y N N -1.126 -9.756  22.226 7.357   1.296  -0.409 C9  6XJ 6  
6XJ C10 C7  C  0 1 Y N N -0.716 -8.465  22.517 7.266   -0.065 -0.638 C10 6XJ 7  
6XJ C11 C8  C  0 1 N N N -4.295 -5.218  24.169 3.233   -1.267 -0.587 C11 6XJ 8  
6XJ C12 C9  C  0 1 N N N -5.395 -5.511  25.172 1.962   -0.608 -1.057 C12 6XJ 9  
6XJ C13 C10 C  0 1 Y N N -5.600 -7.783  26.171 1.766   1.550  0.170  C13 6XJ 10 
6XJ C14 C11 C  0 1 Y N N -5.406 -8.487  24.980 1.720   2.409  -0.918 C14 6XJ 11 
6XJ C15 C12 C  0 1 Y N N -5.777 -9.822  24.901 2.066   3.737  -0.758 C15 6XJ 12 
6XJ C16 C13 C  0 1 Y N N -6.339 -10.451 25.987 2.456   4.207  0.482  C16 6XJ 13 
6XJ C19 C14 C  0 1 N N N -6.374 -7.752  28.631 2.240   1.076  2.582  C19 6XJ 14 
6XJ C20 C15 C  0 1 N N N -5.051 -7.402  29.344 0.836   0.780  3.116  C20 6XJ 15 
6XJ C21 C16 C  0 1 N N S -3.933 -7.034  28.359 -0.116  0.542  1.944  C21 6XJ 16 
6XJ C22 C17 C  0 1 N N N -4.452 -5.954  27.356 0.533   -0.328 0.904  C22 6XJ 17 
6XJ C24 C18 C  0 1 N N N -0.395 -5.798  29.006 -3.737  -0.661 2.260  C24 6XJ 18 
6XJ C27 C19 C  0 1 Y N N 0.014  -8.759  29.298 -7.356  -0.530 1.022  C27 6XJ 19 
6XJ C30 C20 C  0 1 Y N N -2.244 -10.369 29.243 -9.497  0.208  -0.563 C30 6XJ 20 
6XJ C31 C21 C  0 1 Y N N -1.892 -9.734  30.421 -8.811  -0.963 -0.829 C31 6XJ 21 
6XJ C32 C22 C  0 1 Y N N -0.767 -8.923  30.436 -7.740  -1.332 -0.037 C32 6XJ 22 
6XJ BR  BR1 BR 0 0 N N N -3.826 -11.411 29.183 -10.962 0.713  -1.647 BR  6XJ 23 
6XJ C29 C23 C  0 1 Y N N -1.487 -10.229 28.099 -9.113  1.009  0.497  C29 6XJ 24 
6XJ C28 C24 C  0 1 Y N N -0.355 -9.432  28.137 -8.042  0.640  1.289  C28 6XJ 25 
6XJ C26 C25 C  0 1 N N N 1.167  -7.790  29.290 -6.192  -0.936 1.890  C26 6XJ 26 
6XJ C25 C26 C  0 1 N N S 0.858  -6.516  28.488 -4.899  -0.355 1.314  C25 6XJ 27 
6XJ N4  N1  N  0 1 N N N 2.024  -5.632  28.396 -4.634  -0.958 0.001  N4  6XJ 28 
6XJ C23 C27 C  0 1 N N N -1.629 -6.253  28.260 -2.488  0.015  1.756  C23 6XJ 29 
6XJ O3  O1  O  0 1 N N N -1.621 -6.342  27.039 -2.524  0.676  0.740  O3  6XJ 30 
6XJ N3  N2  N  0 1 N N N -2.699 -6.583  28.996 -1.330  -0.115 2.434  N3  6XJ 31 
6XJ C18 C28 C  0 1 Y N N -6.176 -8.414  27.285 2.166   2.021  1.412  C18 6XJ 32 
6XJ C17 C29 C  0 1 Y N N -6.541 -9.755  27.169 2.508   3.351  1.567  C17 6XJ 33 
6XJ O2  O2  O  0 1 N N N -4.282 -4.765  27.539 0.271   -1.511 0.856  O2  6XJ 34 
6XJ N2  N3  N  0 1 N N N -5.126 -6.433  26.268 1.403   0.204  0.027  N2  6XJ 35 
6XJ O1  O3  O  0 1 N N N -4.573 -4.666  23.109 3.634   -1.077 0.541  O1  6XJ 36 
6XJ N1  N4  N  0 1 N N N -3.043 -5.558  24.510 3.925   -2.068 -1.422 N1  6XJ 37 
6XJ O   O4  O  0 1 N N N -0.937 -3.823  21.349 3.642   -4.023 0.605  O   6XJ 38 
6XJ N   N5  N  0 1 N N N 0.613  -3.015  22.757 3.925   -6.051 -0.247 N   6XJ 39 
6XJ C   C30 C  0 1 N N N 1.474  -2.486  21.711 2.955   -6.628 0.687  C   6XJ 40 
6XJ C4  C31 C  0 1 N N N -0.762 -6.406  23.965 6.328   -2.028 -1.877 C4  6XJ 41 
6XJ C5  C32 C  0 1 Y N N -1.081 -7.863  23.719 6.427   -0.545 -1.627 C5  6XJ 42 
6XJ CL  CL1 CL 0 0 N N N -0.813 -10.409 20.650 8.410   1.898  0.833  CL  6XJ 43 
6XJ CL1 CL2 CL 0 0 N N N -2.404 -12.085 22.753 6.723   3.885  -0.885 CL1 6XJ 44 
6XJ C6  C33 C  0 1 Y N N -1.801 -8.610  24.645 5.681   0.335  -2.388 C6  6XJ 45 
6XJ H1  H1  H  0 1 N N N -0.758 -3.880  24.604 6.190   -4.540 -0.952 H1  6XJ 46 
6XJ H2  H2  H  0 1 N N N -2.235 -3.296  23.766 4.916   -4.395 -2.186 H2  6XJ 47 
6XJ H3  H3  H  0 1 N N N -2.214 -5.616  22.574 5.401   -2.364 0.039  H3  6XJ 48 
6XJ H4  H4  H  0 1 N N N -2.732 -10.488 25.101 5.184   2.382  -2.753 H4  6XJ 49 
6XJ H5  H5  H  0 1 N N N -0.110 -7.922  21.807 7.849   -0.753 -0.044 H5  6XJ 50 
6XJ H6  H6  H  0 1 N N N -5.684 -4.550  25.623 2.178   0.029  -1.914 H6  6XJ 51 
6XJ H7  H7  H  0 1 N N N -6.245 -5.921  24.607 1.241   -1.374 -1.345 H7  6XJ 52 
6XJ H8  H8  H  0 1 N N N -4.969 -7.994  24.124 1.415   2.041  -1.887 H8  6XJ 53 
6XJ H9  H9  H  0 1 N N N -5.624 -10.369 23.983 2.033   4.409  -1.604 H9  6XJ 54 
6XJ H10 H10 H  0 1 N N N -6.624 -11.491 25.919 2.722   5.247  0.605  H10 6XJ 55 
6XJ H11 H11 H  0 1 N N N -6.946 -6.824  28.482 2.839   1.527  3.373  H11 6XJ 56 
6XJ H12 H12 H  0 1 N N N -6.946 -8.436  29.275 2.709   0.145  2.264  H12 6XJ 57 
6XJ H13 H13 H  0 1 N N N -4.728 -8.271  29.936 0.868   -0.110 3.745  H13 6XJ 58 
6XJ H14 H14 H  0 1 N N N -5.227 -6.547  30.014 0.485   1.627  3.704  H14 6XJ 59 
6XJ H15 H15 H  0 1 N N N -3.706 -7.935  27.771 -0.381  1.500  1.497  H15 6XJ 60 
6XJ H16 H16 H  0 1 N N N -0.271 -4.714  28.868 -3.973  -0.290 3.258  H16 6XJ 61 
6XJ H17 H17 H  0 1 N N N -0.520 -6.020  30.076 -3.576  -1.738 2.302  H17 6XJ 62 
6XJ H18 H18 H  0 1 N N N -2.484 -9.868  31.314 -9.111  -1.589 -1.656 H18 6XJ 63 
6XJ H19 H19 H  0 1 N N N -0.493 -8.411  31.347 -7.204  -2.246 -0.245 H19 6XJ 64 
6XJ H20 H20 H  0 1 N N N -1.772 -10.733 27.187 -9.649  1.923  0.705  H20 6XJ 65 
6XJ H21 H21 H  0 1 N N N 0.252  -9.331  27.250 -7.741  1.265  2.116  H21 6XJ 66 
6XJ H22 H22 H  0 1 N N N 2.041  -8.285  28.843 -6.343  -0.556 2.901  H22 6XJ 67 
6XJ H23 H23 H  0 1 N N N 1.397  -7.507  30.328 -6.121  -2.023 1.918  H23 6XJ 68 
6XJ H24 H24 H  0 1 N N N 0.623  -6.846  27.465 -5.004  0.724  1.203  H24 6XJ 69 
6XJ H25 H25 H  0 1 N N N 2.809  -6.149  28.055 -3.820  -0.545 -0.429 H25 6XJ 70 
6XJ H26 H26 H  0 1 N N N 1.823  -4.879  27.769 -4.533  -1.959 0.077  H26 6XJ 71 
6XJ H28 H28 H  0 1 N N N -2.652 -6.520  29.993 -1.301  -0.644 3.247  H28 6XJ 72 
6XJ H29 H29 H  0 1 N N N -6.988 -10.259 28.013 2.812   3.721  2.534  H29 6XJ 73 
6XJ H30 H30 H  0 1 N N N -2.885 -5.923  25.427 3.568   -2.279 -2.299 H30 6XJ 74 
6XJ H31 H31 H  0 1 N N N 0.905  -2.929  23.710 4.369   -6.619 -0.896 H31 6XJ 75 
6XJ H32 H32 H  0 1 N N N 2.373  -2.044  22.164 3.294   -6.463 1.710  H32 6XJ 76 
6XJ H33 H33 H  0 1 N N N 1.768  -3.300  21.032 1.985   -6.152 0.544  H33 6XJ 77 
6XJ H34 H34 H  0 1 N N N 0.931  -1.714  21.145 2.865   -7.699 0.503  H34 6XJ 78 
6XJ H35 H35 H  0 1 N N N 0.120  -6.143  23.363 7.277   -2.503 -1.627 H35 6XJ 79 
6XJ H36 H36 H  0 1 N N N -0.527 -6.284  25.033 6.098   -2.205 -2.927 H36 6XJ 80 
6XJ H37 H37 H  0 1 N N N -2.069 -8.168  25.593 5.023   -0.041 -3.158 H37 6XJ 81 
# 
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 
6XJ CL  C9  SING N N 1  
6XJ O   C1  DOUB N N 2  
6XJ C   N   SING N N 3  
6XJ C9  C10 DOUB Y N 4  
6XJ C9  C8  SING Y N 5  
6XJ C1  N   SING N N 6  
6XJ C1  C2  SING N N 7  
6XJ C10 C5  SING Y N 8  
6XJ CL1 C8  SING N N 9  
6XJ O1  C11 DOUB N N 10 
6XJ C8  C7  DOUB Y N 11 
6XJ C3  C2  SING N N 12 
6XJ C3  C4  SING N N 13 
6XJ C3  N1  SING N N 14 
6XJ C5  C4  SING N N 15 
6XJ C5  C6  DOUB Y N 16 
6XJ C11 N1  SING N N 17 
6XJ C11 C12 SING N N 18 
6XJ C7  C6  SING Y N 19 
6XJ C15 C14 DOUB Y N 20 
6XJ C15 C16 SING Y N 21 
6XJ C14 C13 SING Y N 22 
6XJ C12 N2  SING N N 23 
6XJ C16 C17 DOUB Y N 24 
6XJ C13 N2  SING N N 25 
6XJ C13 C18 DOUB Y N 26 
6XJ N2  C22 SING N N 27 
6XJ O3  C23 DOUB N N 28 
6XJ C17 C18 SING Y N 29 
6XJ C18 C19 SING N N 30 
6XJ C22 O2  DOUB N N 31 
6XJ C22 C21 SING N N 32 
6XJ C29 C28 DOUB Y N 33 
6XJ C29 C30 SING Y N 34 
6XJ C28 C27 SING Y N 35 
6XJ C23 N3  SING N N 36 
6XJ C23 C24 SING N N 37 
6XJ C21 N3  SING N N 38 
6XJ C21 C20 SING N N 39 
6XJ N4  C25 SING N N 40 
6XJ C25 C24 SING N N 41 
6XJ C25 C26 SING N N 42 
6XJ C19 C20 SING N N 43 
6XJ BR  C30 SING N N 44 
6XJ C30 C31 DOUB Y N 45 
6XJ C26 C27 SING N N 46 
6XJ C27 C32 DOUB Y N 47 
6XJ C31 C32 SING Y N 48 
6XJ C2  H1  SING N N 49 
6XJ C2  H2  SING N N 50 
6XJ C3  H3  SING N N 51 
6XJ C7  H4  SING N N 52 
6XJ C10 H5  SING N N 53 
6XJ C12 H6  SING N N 54 
6XJ C12 H7  SING N N 55 
6XJ C14 H8  SING N N 56 
6XJ C15 H9  SING N N 57 
6XJ C16 H10 SING N N 58 
6XJ C19 H11 SING N N 59 
6XJ C19 H12 SING N N 60 
6XJ C20 H13 SING N N 61 
6XJ C20 H14 SING N N 62 
6XJ C21 H15 SING N N 63 
6XJ C24 H16 SING N N 64 
6XJ C24 H17 SING N N 65 
6XJ C31 H18 SING N N 66 
6XJ C32 H19 SING N N 67 
6XJ C29 H20 SING N N 68 
6XJ C28 H21 SING N N 69 
6XJ C26 H22 SING N N 70 
6XJ C26 H23 SING N N 71 
6XJ C25 H24 SING N N 72 
6XJ N4  H25 SING N N 73 
6XJ N4  H26 SING N N 74 
6XJ N3  H28 SING N N 75 
6XJ C17 H29 SING N N 76 
6XJ N1  H30 SING N N 77 
6XJ N   H31 SING N N 78 
6XJ C   H32 SING N N 79 
6XJ C   H33 SING N N 80 
6XJ C   H34 SING N N 81 
6XJ C4  H35 SING N N 82 
6XJ C4  H36 SING N N 83 
6XJ C6  H37 SING N N 84 
# 
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 
6XJ InChI            InChI                1.03  
;InChI=1S/C33H36BrCl2N5O4/c1-38-30(42)18-25(15-21-8-12-26(35)27(36)16-21)39-32(44)19-41-29-5-3-2-4-22(29)9-13-28(33(41)45)40-31(43)17-24(37)14-20-6-10-23(34)11-7-20/h2-8,10-12,16,24-25,28H,9,13-15,17-19,37H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t24-,25+,28-/m0/s1
;
6XJ InChIKey         InChI                1.03  CCMSKSUYUVJSCD-OARDWFSCSA-N 
6XJ SMILES_CANONICAL CACTVS               3.385 "CNC(=O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN2C(=O)[C@H](CCc3ccccc23)NC(=O)C[C@@H](N)Cc4ccc(Br)cc4" 
6XJ SMILES           CACTVS               3.385 "CNC(=O)C[CH](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN2C(=O)[CH](CCc3ccccc23)NC(=O)C[CH](N)Cc4ccc(Br)cc4" 
6XJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CNC(=O)C[C@@H](Cc1ccc(c(c1)Cl)Cl)NC(=O)CN2c3ccccc3CC[C@@H](C2=O)NC(=O)C[C@H](Cc4ccc(cc4)Br)N" 
6XJ SMILES           "OpenEye OEToolkits" 2.0.5 "CNC(=O)CC(Cc1ccc(c(c1)Cl)Cl)NC(=O)CN2c3ccccc3CCC(C2=O)NC(=O)CC(Cc4ccc(cc4)Br)N" 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
6XJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 
"(3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6XJ "Create component" 2016-07-14 RCSB 
6XJ "Initial release"  2017-01-11 RCSB 
# 
