data_YJ6
# 
_chem_comp.id                                    YJ6 
_chem_comp.name                                  "4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H41 Cl2 F2 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "-(3,4-Dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-19 
_chem_comp.pdbx_modified_date                    2024-03-29 
_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                        746.692 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YJ6 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        8PF3 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
YJ6 F1  F1  F  0 1 N N N N N N 10.642 10.149 87.744 ? ? ? F1  YJ6 1  
YJ6 C1  C1  C  0 1 Y N N N N N 10.237 9.555  86.591 ? ? ? C1  YJ6 2  
YJ6 C2  C2  C  0 1 Y N N N N N 8.899  9.498  86.321 ? ? ? C2  YJ6 3  
YJ6 C3  C3  C  0 1 Y N N N N N 8.506  8.888  85.133 ? ? ? C3  YJ6 4  
YJ6 C4  C4  C  0 1 Y N N N N N 9.430  8.348  84.235 ? ? ? C4  YJ6 5  
YJ6 C5  C5  C  0 1 N N N N N N 8.991  7.633  82.968 ? ? ? C5  YJ6 6  
YJ6 C6  C6  C  0 1 N N N N N N 9.035  8.455  81.686 ? ? ? C6  YJ6 7  
YJ6 N1  N1  N  0 1 N N N N N N 7.874  9.336  81.583 ? ? ? N1  YJ6 8  
YJ6 C7  C7  C  0 1 N N N N N N 7.803  10.478 82.280 ? ? ? C7  YJ6 9  
YJ6 C8  C8  C  0 1 Y N N N N N 6.492  11.123 82.452 ? ? ? C8  YJ6 10 
YJ6 C9  C9  C  0 1 Y N N N N N 6.139  12.406 82.659 ? ? ? C9  YJ6 11 
YJ6 C10 C10 C  0 1 Y N N N N N 4.729  12.437 82.780 ? ? ? C10 YJ6 12 
YJ6 C11 C11 C  0 1 Y N N N N N 4.287  11.177 82.637 ? ? ? C11 YJ6 13 
YJ6 C12 C12 C  0 1 N N N N N N 2.951  10.520 82.702 ? ? ? C12 YJ6 14 
YJ6 N2  N2  N  0 1 N N N N N N 1.860  11.085 81.898 ? ? ? N2  YJ6 15 
YJ6 C13 C13 C  0 1 Y N N N N N 1.646  12.508 81.914 ? ? ? C13 YJ6 16 
YJ6 C14 C14 C  0 1 Y N N N N N 1.911  13.283 80.787 ? ? ? C14 YJ6 17 
YJ6 C15 C15 C  0 1 Y N N N N N 1.693  14.653 80.793 ? ? ? C15 YJ6 18 
YJ6 C16 C16 C  0 1 Y N N N N N 1.198  15.234 81.929 ? ? ? C16 YJ6 19 
YJ6 F2  F2  F  0 1 N N N N N N 0.982  16.580 81.933 ? ? ? F2  YJ6 20 
YJ6 C17 C17 C  0 1 Y N N N N N 0.910  14.514 83.058 ? ? ? C17 YJ6 21 
YJ6 C18 C18 C  0 1 Y N N N N N 1.130  13.143 83.044 ? ? ? C18 YJ6 22 
YJ6 C19 C19 C  0 1 N N N N N N 0.958  10.273 81.211 ? ? ? C19 YJ6 23 
YJ6 N3  N3  N  0 1 N N N N N N 0.399  9.207  81.828 ? ? ? N3  YJ6 24 
YJ6 C20 C20 C  0 1 N N N N N N 1.120  7.989  82.186 ? ? ? C20 YJ6 25 
YJ6 C21 C21 C  0 1 N N N N N N 0.158  6.869  82.510 ? ? ? C21 YJ6 26 
YJ6 N4  N4  N  0 1 N N N N N N -0.653 7.176  83.760 ? ? ? N4  YJ6 27 
YJ6 C22 C22 C  0 1 N N N N N N -1.845 6.216  83.750 ? ? ? C22 YJ6 28 
YJ6 C23 C23 C  0 1 N N N N N N -3.149 6.703  84.391 ? ? ? C23 YJ6 29 
YJ6 C24 C24 C  0 1 N N N N N N -3.145 6.723  85.934 ? ? ? C24 YJ6 30 
YJ6 C25 C25 C  0 1 Y N N N N N -3.959 7.821  86.590 ? ? ? C25 YJ6 31 
YJ6 C26 C26 C  0 1 Y N N N N N -4.921 8.541  85.882 ? ? ? C26 YJ6 32 
YJ6 C27 C27 C  0 1 Y N N N N N -5.655 9.542  86.502 ? ? ? C27 YJ6 33 
YJ6 C28 C28 C  0 1 Y N N N N N -5.444 9.836  87.834 ? ? ? C28 YJ6 34 
YJ6 C29 C29 C  0 1 Y N N N N N -4.500 9.132  88.550 ? ? ? C29 YJ6 35 
YJ6 C30 C30 C  0 1 Y N N N N N -3.763 8.131  87.934 ? ? ? C30 YJ6 36 
YJ6 C31 C31 C  0 1 N N N N N N 0.154  6.927  85.051 ? ? ? C31 YJ6 37 
YJ6 C32 C32 C  0 1 Y N N N N N 1.657  6.992  84.940 ? ? ? C32 YJ6 38 
YJ6 C33 C33 C  0 1 Y N N N N N 2.344  6.022  84.226 ? ? ? C33 YJ6 39 
YJ6 C34 C34 C  0 1 Y N N N N N 3.714  6.083  84.086 ? ? ? C34 YJ6 40 
YJ6 C35 C35 C  0 1 Y N N N N N 4.423  7.103  84.686 ? ? ? C35 YJ6 41 
YJ6 CL1 CL1 CL 0 0 N N N N N N 6.142  7.121  84.499 ? ? ? CL1 YJ6 42 
YJ6 C36 C36 C  0 1 Y N N N N N 3.756  8.076  85.417 ? ? ? C36 YJ6 43 
YJ6 CL2 CL2 CL 0 0 N N N N N N 4.622  9.369  86.186 ? ? ? CL2 YJ6 44 
YJ6 C37 C37 C  0 1 Y N N N N N 2.377  8.019  85.544 ? ? ? C37 YJ6 45 
YJ6 C38 C38 C  0 1 N N N N N N -1.071 8.642  83.683 ? ? ? C38 YJ6 46 
YJ6 C39 C39 C  0 1 N N N N N N -0.992 9.187  82.274 ? ? ? C39 YJ6 47 
YJ6 O1  O1  O  0 1 N N N N N N 0.642  10.539 80.051 ? ? ? O1  YJ6 48 
YJ6 O2  O2  O  0 1 Y N N N N N 5.363  10.346 82.453 ? ? ? O2  YJ6 49 
YJ6 O3  O3  O  0 1 N N N N N N 8.806  10.953 82.811 ? ? ? O3  YJ6 50 
YJ6 C40 C40 C  0 1 Y N N N N N 10.777 8.423  84.577 ? ? ? C40 YJ6 51 
YJ6 C41 C41 C  0 1 Y N N N N N 11.192 9.048  85.747 ? ? ? C41 YJ6 52 
YJ6 H1  H1  H  0 1 N N N N N N 8.172  9.911  87.005 ? ? ? H1  YJ6 53 
YJ6 H2  H2  H  0 1 N N N N N N 7.453  8.830  84.898 ? ? ? H2  YJ6 54 
YJ6 H3  H3  H  0 1 N N N N N N 7.955  7.294  83.115 ? ? ? H3  YJ6 55 
YJ6 H4  H4  H  0 1 N N N N N N 9.646  6.760  82.830 ? ? ? H4  YJ6 56 
YJ6 H5  H5  H  0 1 N N N N N N 9.046  7.773  80.823 ? ? ? H5  YJ6 57 
YJ6 H6  H6  H  0 1 N N N N N N 9.950  9.065  81.682 ? ? ? H6  YJ6 58 
YJ6 H7  H7  H  0 1 N N N N N N 7.118  9.082  80.980 ? ? ? H7  YJ6 59 
YJ6 H8  H8  H  0 1 N N N N N N 6.807  13.253 82.721 ? ? ? H8  YJ6 60 
YJ6 H9  H9  H  0 1 N N N N N N 4.121  13.312 82.955 ? ? ? H9  YJ6 61 
YJ6 H10 H10 H  0 1 N N N N N N 2.627  10.543 83.753 ? ? ? H10 YJ6 62 
YJ6 H11 H11 H  0 1 N N N N N N 3.085  9.476  82.382 ? ? ? H11 YJ6 63 
YJ6 H12 H12 H  0 1 N N N N N N 2.292  12.810 79.894 ? ? ? H12 YJ6 64 
YJ6 H13 H13 H  0 1 N N N N N N 1.910  15.249 79.919 ? ? ? H13 YJ6 65 
YJ6 H14 H14 H  0 1 N N N N N N 0.521  15.002 83.939 ? ? ? H14 YJ6 66 
YJ6 H15 H15 H  0 1 N N N N N N 0.898  12.559 83.922 ? ? ? H15 YJ6 67 
YJ6 H16 H16 H  0 1 N N N N N N 1.755  7.685  81.341 ? ? ? H16 YJ6 68 
YJ6 H17 H17 H  0 1 N N N N N N 1.750  8.189  83.065 ? ? ? H17 YJ6 69 
YJ6 H18 H18 H  0 1 N N N N N N -0.530 6.732  81.662 ? ? ? H18 YJ6 70 
YJ6 H19 H19 H  0 1 N N N N N N 0.729  5.943  82.673 ? ? ? H19 YJ6 71 
YJ6 H20 H20 H  0 1 N N N N N N -2.064 5.973  82.700 ? ? ? H20 YJ6 72 
YJ6 H21 H21 H  0 1 N N N N N N -1.538 5.303  84.281 ? ? ? H21 YJ6 73 
YJ6 H22 H22 H  0 1 N N N N N N -3.343 7.726  84.036 ? ? ? H22 YJ6 74 
YJ6 H23 H23 H  0 1 N N N N N N -3.961 6.040  84.060 ? ? ? H23 YJ6 75 
YJ6 H24 H24 H  0 1 N N N N N N -3.540 5.758  86.283 ? ? ? H24 YJ6 76 
YJ6 H25 H25 H  0 1 N N N N N N -2.102 6.834  86.266 ? ? ? H25 YJ6 77 
YJ6 H26 H26 H  0 1 N N N N N N -5.096 8.317  84.840 ? ? ? H26 YJ6 78 
YJ6 H27 H27 H  0 1 N N N N N N -6.394 10.093 85.940 ? ? ? H27 YJ6 79 
YJ6 H28 H28 H  0 1 N N N N N N -6.017 10.616 88.314 ? ? ? H28 YJ6 80 
YJ6 H29 H29 H  0 1 N N N N N N -4.334 9.360  89.592 ? ? ? H29 YJ6 81 
YJ6 H30 H30 H  0 1 N N N N N N -3.027 7.584  88.505 ? ? ? H30 YJ6 82 
YJ6 H31 H31 H  0 1 N N N N N N -0.158 7.681  85.788 ? ? ? H31 YJ6 83 
YJ6 H32 H32 H  0 1 N N N N N N -0.109 5.924  85.419 ? ? ? H32 YJ6 84 
YJ6 H33 H33 H  0 1 N N N N N N 1.798  5.207  83.773 ? ? ? H33 YJ6 85 
YJ6 H34 H34 H  0 1 N N N N N N 4.232  5.333  83.507 ? ? ? H34 YJ6 86 
YJ6 H35 H35 H  0 1 N N N N N N 1.858  8.775  86.115 ? ? ? H35 YJ6 87 
YJ6 H36 H36 H  0 1 N N N N N N -0.406 9.234  84.329 ? ? ? H36 YJ6 88 
YJ6 H37 H37 H  0 1 N N N N N N -2.107 8.734  84.040 ? ? ? H37 YJ6 89 
YJ6 H38 H38 H  0 1 N N N N N N -1.396 10.210 82.255 ? ? ? H38 YJ6 90 
YJ6 H39 H39 H  0 1 N N N N N N -1.582 8.547  81.601 ? ? ? H39 YJ6 91 
YJ6 H40 H40 H  0 1 N N N N N N 11.515 7.987  83.920 ? ? ? H40 YJ6 92 
YJ6 H41 H41 H  0 1 N N N N N N 12.242 9.132  85.986 ? ? ? H41 YJ6 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 
YJ6 O1  C19 DOUB N N 1  
YJ6 C14 C15 DOUB Y N 2  
YJ6 C14 C13 SING Y N 3  
YJ6 C15 C16 SING Y N 4  
YJ6 C19 N3  SING N N 5  
YJ6 C19 N2  SING N N 6  
YJ6 N1  C6  SING N N 7  
YJ6 N1  C7  SING N N 8  
YJ6 C6  C5  SING N N 9  
YJ6 N3  C20 SING N N 10 
YJ6 N3  C39 SING N N 11 
YJ6 N2  C13 SING N N 12 
YJ6 N2  C12 SING N N 13 
YJ6 C13 C18 DOUB Y N 14 
YJ6 C16 F2  SING N N 15 
YJ6 C16 C17 DOUB Y N 16 
YJ6 C20 C21 SING N N 17 
YJ6 C39 C38 SING N N 18 
YJ6 C7  C8  SING N N 19 
YJ6 C7  O3  DOUB N N 20 
YJ6 C8  O2  SING Y N 21 
YJ6 C8  C9  DOUB Y N 22 
YJ6 O2  C11 SING Y N 23 
YJ6 C21 N4  SING N N 24 
YJ6 C11 C12 SING N N 25 
YJ6 C11 C10 DOUB Y N 26 
YJ6 C9  C10 SING Y N 27 
YJ6 C5  C4  SING N N 28 
YJ6 C18 C17 SING Y N 29 
YJ6 C38 N4  SING N N 30 
YJ6 C22 N4  SING N N 31 
YJ6 C22 C23 SING N N 32 
YJ6 N4  C31 SING N N 33 
YJ6 C34 C33 DOUB Y N 34 
YJ6 C34 C35 SING Y N 35 
YJ6 C33 C32 SING Y N 36 
YJ6 C4  C40 DOUB Y N 37 
YJ6 C4  C3  SING Y N 38 
YJ6 C23 C24 SING N N 39 
YJ6 CL1 C35 SING N N 40 
YJ6 C40 C41 SING Y N 41 
YJ6 C35 C36 DOUB Y N 42 
YJ6 C32 C31 SING N N 43 
YJ6 C32 C37 DOUB Y N 44 
YJ6 C3  C2  DOUB Y N 45 
YJ6 C36 C37 SING Y N 46 
YJ6 C36 CL2 SING N N 47 
YJ6 C41 C1  DOUB Y N 48 
YJ6 C26 C27 DOUB Y N 49 
YJ6 C26 C25 SING Y N 50 
YJ6 C24 C25 SING N N 51 
YJ6 C2  C1  SING Y N 52 
YJ6 C27 C28 SING Y N 53 
YJ6 C25 C30 DOUB Y N 54 
YJ6 C1  F1  SING N N 55 
YJ6 C28 C29 DOUB Y N 56 
YJ6 C30 C29 SING Y N 57 
YJ6 C2  H1  SING N N 58 
YJ6 C3  H2  SING N N 59 
YJ6 C5  H3  SING N N 60 
YJ6 C5  H4  SING N N 61 
YJ6 C6  H5  SING N N 62 
YJ6 C6  H6  SING N N 63 
YJ6 N1  H7  SING N N 64 
YJ6 C9  H8  SING N N 65 
YJ6 C10 H9  SING N N 66 
YJ6 C12 H10 SING N N 67 
YJ6 C12 H11 SING N N 68 
YJ6 C14 H12 SING N N 69 
YJ6 C15 H13 SING N N 70 
YJ6 C17 H14 SING N N 71 
YJ6 C18 H15 SING N N 72 
YJ6 C20 H16 SING N N 73 
YJ6 C20 H17 SING N N 74 
YJ6 C21 H18 SING N N 75 
YJ6 C21 H19 SING N N 76 
YJ6 C22 H20 SING N N 77 
YJ6 C22 H21 SING N N 78 
YJ6 C23 H22 SING N N 79 
YJ6 C23 H23 SING N N 80 
YJ6 C24 H24 SING N N 81 
YJ6 C24 H25 SING N N 82 
YJ6 C26 H26 SING N N 83 
YJ6 C27 H27 SING N N 84 
YJ6 C28 H28 SING N N 85 
YJ6 C29 H29 SING N N 86 
YJ6 C30 H30 SING N N 87 
YJ6 C31 H31 SING N N 88 
YJ6 C31 H32 SING N N 89 
YJ6 C33 H33 SING N N 90 
YJ6 C34 H34 SING N N 91 
YJ6 C37 H35 SING N N 92 
YJ6 C38 H36 SING N N 93 
YJ6 C38 H37 SING N N 94 
YJ6 C39 H38 SING N N 95 
YJ6 C39 H39 SING N N 96 
YJ6 C40 H40 SING N N 97 
YJ6 C41 H41 SING N N 98 
# 
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 
YJ6 InChI            InChI                1.06  "InChI=1S/C41H41Cl2F2N4O3/c42-37-18-10-32(27-38(37)43)29-49(24-4-7-30-5-2-1-3-6-30)25-22-47(23-26-49)41(51)48(35-15-13-34(45)14-16-35)28-36-17-19-39(52-36)40(50)46-21-20-31-8-11-33(44)12-9-31/h1-3,5-6,8-19,27H,4,7,20-26,28-29H2,(H,46,50)" 
YJ6 InChIKey         InChI                1.06  YQJHJAGZYIUEMW-UHFFFAOYSA-N                                                                                                                                                                                                                    
YJ6 SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(CCNC(=O)c2oc(CN(C(=O)N3CC[N](CCCc4ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)c6ccc(F)cc6)cc2)cc1"                                                                                                                                                   
YJ6 SMILES           CACTVS               3.385 "Fc1ccc(CCNC(=O)c2oc(CN(C(=O)N3CC[N](CCCc4ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)c6ccc(F)cc6)cc2)cc1"                                                                                                                                                   
YJ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCC[N]2(CCN(CC2)C(=O)N(Cc3ccc(o3)C(=O)NCCc4ccc(cc4)F)c5ccc(cc5)F)Cc6ccc(c(c6)Cl)Cl"                                                                                                                                                 
YJ6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCC[N]2(CCN(CC2)C(=O)N(Cc3ccc(o3)C(=O)NCCc4ccc(cc4)F)c5ccc(cc5)F)Cc6ccc(c(c6)Cl)Cl"                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           YJ6 
_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        "4-[(3,4-dichlorophenyl)methyl]-~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YJ6 "Create component" 2023-06-19 PDBE 
YJ6 "Modify name"      2023-07-11 PDBE 
YJ6 "Initial release"  2024-04-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      YJ6 
_pdbx_chem_comp_synonyms.name         "-(3,4-Dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
