data_O9E
# 
_chem_comp.id                                    O9E 
_chem_comp.name                                  "~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H38 N8 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-02-24 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        606.805 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O9E 
_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        6Y4Q 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
O9E N   N1  N 0 1 N N N N N N -17.031 -23.255 3.905  3.732   -1.327 0.002  N   O9E 1  
O9E C   C1  C 0 1 N N N N N N -16.831 -24.091 5.034  3.230   -0.194 -0.528 C   O9E 2  
O9E O   O1  O 0 1 N N N N N N -17.682 -24.929 5.333  3.489   0.107  -1.678 O   O9E 3  
O9E O1  O2  O 0 1 N N N N N N -14.211 -23.233 -0.275 -3.616  -0.864 1.399  O1  O9E 4  
O9E C17 C2  C 0 1 N N N N N N -13.618 -22.408 0.419  -3.608  -0.751 0.187  C17 O9E 5  
O9E N4  N2  N 0 1 N N N N N N -13.410 -21.067 -0.049 -4.253  -1.654 -0.578 N4  O9E 6  
O9E C23 C3  C 0 1 N N N N N N -12.794 -19.983 0.711  -4.245  -1.517 -2.036 C23 O9E 7  
O9E C18 C4  C 0 1 N N N N N N -13.823 -20.763 -1.413 -4.964  -2.771 0.049  C18 O9E 8  
O9E C19 C5  C 0 1 Y N N N N N -12.856 -21.382 -2.377 -6.388  -2.366 0.331  C19 O9E 9  
O9E N7  N3  N 0 1 Y N N N N N -11.646 -20.822 -2.622 -6.836  -1.711 1.407  N7  O9E 10 
O9E N6  N4  N 0 1 Y N N N N N -10.997 -21.564 -3.485 -8.106  -1.544 1.294  N6  O9E 11 
O9E N5  N5  N 0 1 Y N N N N N -11.790 -22.606 -3.779 -8.526  -2.059 0.191  N5  O9E 12 
O9E C21 C6  C 0 1 N N N N N N -11.384 -23.693 -4.677 -9.912  -2.063 -0.282 C21 O9E 13 
O9E C22 C7  C 0 1 N N N N N N -10.871 -23.220 -6.001 -10.813 -2.688 0.785  C22 O9E 14 
O9E C20 C8  C 0 1 Y N N N N N -12.952 -22.524 -3.116 -7.464  -2.589 -0.459 C20 O9E 15 
O9E C16 C9  C 0 1 Y N N N N N -13.071 -22.853 1.723  -2.897  0.367  -0.440 C16 O9E 16 
O9E S   S1  S 0 1 Y N N N N N -13.267 -24.545 2.016  -2.620  0.549  -2.166 S   O9E 17 
O9E C14 C10 C 0 1 Y N N N N N -12.415 -24.452 3.523  -1.789  2.021  -1.934 C14 O9E 18 
O9E C15 C11 C 0 1 N N N N N N -12.180 -25.708 4.314  -1.197  2.853  -3.042 C15 O9E 19 
O9E C24 C12 C 0 1 Y N N N N N -12.407 -22.247 2.750  -2.355  1.424  0.226  C24 O9E 20 
O9E C13 C13 C 0 1 Y N N N N N -12.045 -23.157 3.797  -1.734  2.342  -0.610 C13 O9E 21 
O9E C12 C14 C 0 1 N N N N N N -11.526 -22.682 5.088  -1.074  3.563  -0.109 C12 O9E 22 
O9E C25 C15 C 0 1 N N N N N N -10.183 -22.006 5.188  -1.646  4.957  -0.220 C25 O9E 23 
O9E C26 C16 C 0 1 N N N N N N -10.096 -21.570 6.640  -0.448  5.899  0.037  C26 O9E 24 
O9E C27 C17 C 0 1 N N N N N N -11.249 -22.231 7.391  0.483   5.005  0.886  C27 O9E 25 
O9E C11 C18 C 0 1 N N N N N N -12.122 -22.788 6.297  0.111   3.589  0.512  C11 O9E 26 
O9E C10 C19 C 0 1 Y N N N N N -13.462 -23.337 6.575  0.939   2.400  0.791  C10 O9E 27 
O9E C9  C20 C 0 1 Y N N N N N -14.540 -23.126 5.662  1.676   1.749  -0.188 C9  O9E 28 
O9E C28 C21 C 0 1 Y N N N N N -13.760 -24.286 7.522  1.051   1.851  2.034  C28 O9E 29 
O9E C29 C22 C 0 1 N N N N N N -12.955 -24.766 8.693  0.357   2.373  3.266  C29 O9E 30 
O9E S1  S2  S 0 1 Y N N N N N -15.339 -24.963 7.242  2.082   0.493  2.005  S1  O9E 31 
O9E C8  C23 C 0 1 Y N N N N N -15.606 -23.949 5.860  2.370   0.676  0.281  C8  O9E 32 
O9E C7  C24 C 0 1 N N N N N N -16.732 -23.689 2.547  3.421   -1.688 1.387  C7  O9E 33 
O9E C1  C25 C 0 1 N N N N N N -17.609 -21.928 4.062  4.584   -2.200 -0.810 C1  O9E 34 
O9E C2  C26 C 0 1 Y N N N N N -16.782 -20.740 3.672  6.024   -1.786 -0.650 C2  O9E 35 
O9E N3  N6  N 0 1 Y N N N N N -15.432 -20.726 3.819  6.661   -0.828 -1.333 N3  O9E 36 
O9E N2  N7  N 0 1 Y N N N N N -14.978 -19.536 3.501  7.878   -0.763 -0.921 N2  O9E 37 
O9E N1  N8  N 0 1 Y N N N N N -16.039 -18.795 3.147  8.081   -1.634 0.005  N1  O9E 38 
O9E C3  C27 C 0 1 Y N N N N N -17.170 -19.512 3.225  6.925   -2.305 0.216  C3  O9E 39 
O9E C4  C28 C 0 1 N N N N N N -15.890 -17.378 2.832  9.343   -1.854 0.716  C4  O9E 40 
O9E C5  C29 C 0 1 N N N N N N -16.642 -16.969 1.580  10.456  -2.134 -0.296 C5  O9E 41 
O9E C6  C30 C 0 1 N N N N N N -15.856 -17.322 0.401  11.774  -2.364 0.446  C6  O9E 42 
O9E H1  H1  H 0 1 N N N N N N -12.531 -20.343 1.717  -3.329  -1.953 -2.437 H1  O9E 43 
O9E H2  H2  H 0 1 N N N N N N -11.884 -19.644 0.194  -5.107  -2.036 -2.455 H2  O9E 44 
O9E H3  H3  H 0 1 N N N N N N -13.502 -19.146 0.795  -4.291  -0.461 -2.303 H3  O9E 45 
O9E H4  H4  H 0 1 N N N N N N -13.838 -19.673 -1.557 -4.956  -3.629 -0.623 H4  O9E 46 
O9E H5  H5  H 0 1 N N N N N N -14.829 -21.170 -1.591 -4.470  -3.037 0.984  H5  O9E 47 
O9E H6  H6  H 0 1 N N N N N N -12.255 -24.341 -4.854 -10.233 -1.039 -0.474 H6  O9E 48 
O9E H7  H7  H 0 1 N N N N N N -10.590 -24.272 -4.184 -9.981  -2.644 -1.201 H7  O9E 49 
O9E H8  H8  H 0 1 N N N N N N -10.588 -24.087 -6.616 -10.492 -3.711 0.978  H8  O9E 50 
O9E H9  H9  H 0 1 N N N N N N -11.657 -22.647 -6.515 -10.745 -2.106 1.705  H9  O9E 51 
O9E H10 H10 H 0 1 N N N N N N -9.991  -22.578 -5.845 -11.845 -2.691 0.434  H10 O9E 52 
O9E H11 H11 H 0 1 N N N N N N -13.783 -23.212 -3.158 -7.475  -3.095 -1.413 H11 O9E 53 
O9E H12 H12 H 0 1 N N N N N N -12.616 -26.565 3.780  -1.383  2.368  -4.000 H12 O9E 54 
O9E H13 H13 H 0 1 N N N N N N -11.099 -25.866 4.439  -1.656  3.842  -3.039 H13 O9E 55 
O9E H14 H14 H 0 1 N N N N N N -12.653 -25.613 5.302  -0.122  2.952  -2.888 H14 O9E 56 
O9E H15 H15 H 0 1 N N N N N N -12.178 -21.192 2.772  -2.402  1.537  1.299  H15 O9E 57 
O9E H16 H16 H 0 1 N N N N N N -9.373  -22.708 4.942  -2.051  5.123  -1.218 H16 O9E 58 
O9E H17 H17 H 0 1 N N N N N N -10.132 -21.137 4.515  -2.418  5.112  0.534  H17 O9E 59 
O9E H18 H18 H 0 1 N N N N N N -9.136  -21.890 7.071  0.032   6.184  -0.900 H18 O9E 60 
O9E H19 H19 H 0 1 N N N N N N -10.182 -20.476 6.709  -0.759  6.781  0.598  H19 O9E 61 
O9E H20 H20 H 0 1 N N N N N N -11.799 -21.492 7.993  1.527   5.202  0.639  H20 O9E 62 
O9E H21 H21 H 0 1 N N N N N N -10.880 -23.035 8.045  0.307   5.174  1.948  H21 O9E 63 
O9E H22 H22 H 0 1 N N N N N N -14.512 -22.379 4.883  1.697   2.063  -1.222 H22 O9E 64 
O9E H23 H23 H 0 1 N N N N N N -13.524 -25.531 9.241  -0.616  1.891  3.366  H23 O9E 65 
O9E H24 H24 H 0 1 N N N N N N -12.009 -25.199 8.335  0.963   2.154  4.145  H24 O9E 66 
O9E H25 H25 H 0 1 N N N N N N -12.740 -23.920 9.362  0.220   3.450  3.177  H25 O9E 67 
O9E H26 H26 H 0 1 N N N N N N -16.303 -24.702 2.571  4.114   -1.182 2.059  H26 O9E 68 
O9E H27 H27 H 0 1 N N N N N N -17.658 -23.697 1.953  2.401   -1.385 1.621  H27 O9E 69 
O9E H28 H28 H 0 1 N N N N N N -16.010 -22.996 2.091  3.517   -2.767 1.511  H28 O9E 70 
O9E H29 H29 H 0 1 N N N N N N -17.868 -21.810 5.125  4.464   -3.232 -0.481 H29 O9E 71 
O9E H30 H30 H 0 1 N N N N N N -18.526 -21.899 3.456  4.295   -2.117 -1.858 H30 O9E 72 
O9E H31 H31 H 0 1 N N N N N N -18.172 -19.187 2.985  6.757   -3.101 0.927  H31 O9E 73 
O9E H32 H32 H 0 1 N N N N N N -14.821 -17.161 2.686  9.593   -0.965 1.295  H32 O9E 74 
O9E H33 H33 H 0 1 N N N N N N -16.271 -16.788 3.679  9.238   -2.707 1.386  H33 O9E 75 
O9E H34 H34 H 0 1 N N N N N N -16.814 -15.883 1.594  10.205  -3.023 -0.876 H34 O9E 76 
O9E H35 H35 H 0 1 N N N N N N -17.609 -17.492 1.546  10.560  -1.281 -0.967 H35 O9E 77 
O9E H36 H36 H 0 1 N N N N N N -16.402 -17.025 -0.507 12.024  -1.475 1.025  H36 O9E 78 
O9E H37 H37 H 0 1 N N N N N N -14.889 -16.799 0.435  11.670  -3.217 1.116  H37 O9E 79 
O9E H38 H38 H 0 1 N N N N N N -15.684 -18.408 0.387  12.567  -2.563 -0.275 H38 O9E 80 
# 
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 
O9E C22 C21 SING N N 1  
O9E C21 N5  SING N N 2  
O9E N5  N6  SING Y N 3  
O9E N5  C20 SING Y N 4  
O9E N6  N7  DOUB Y N 5  
O9E C20 C19 DOUB Y N 6  
O9E N7  C19 SING Y N 7  
O9E C19 C18 SING N N 8  
O9E C18 N4  SING N N 9  
O9E O1  C17 DOUB N N 10 
O9E N4  C17 SING N N 11 
O9E N4  C23 SING N N 12 
O9E C6  C5  SING N N 13 
O9E C17 C16 SING N N 14 
O9E C5  C4  SING N N 15 
O9E C16 S   SING Y N 16 
O9E C16 C24 DOUB Y N 17 
O9E S   C14 SING Y N 18 
O9E C7  N   SING N N 19 
O9E C24 C13 SING Y N 20 
O9E C4  N1  SING N N 21 
O9E N1  C3  SING Y N 22 
O9E N1  N2  SING Y N 23 
O9E C3  C2  DOUB Y N 24 
O9E N2  N3  DOUB Y N 25 
O9E C14 C13 DOUB Y N 26 
O9E C14 C15 SING N N 27 
O9E C2  N3  SING Y N 28 
O9E C2  C1  SING N N 29 
O9E C13 C12 SING N N 30 
O9E N   C1  SING N N 31 
O9E N   C   SING N N 32 
O9E C   O   DOUB N N 33 
O9E C   C8  SING N N 34 
O9E C12 C25 SING N N 35 
O9E C12 C11 DOUB N N 36 
O9E C25 C26 SING N N 37 
O9E C9  C8  DOUB Y N 38 
O9E C9  C10 SING Y N 39 
O9E C8  S1  SING Y N 40 
O9E C11 C10 SING N N 41 
O9E C11 C27 SING N N 42 
O9E C10 C28 DOUB Y N 43 
O9E C26 C27 SING N N 44 
O9E S1  C28 SING Y N 45 
O9E C28 C29 SING N N 46 
O9E C23 H1  SING N N 47 
O9E C23 H2  SING N N 48 
O9E C23 H3  SING N N 49 
O9E C18 H4  SING N N 50 
O9E C18 H5  SING N N 51 
O9E C21 H6  SING N N 52 
O9E C21 H7  SING N N 53 
O9E C22 H8  SING N N 54 
O9E C22 H9  SING N N 55 
O9E C22 H10 SING N N 56 
O9E C20 H11 SING N N 57 
O9E C15 H12 SING N N 58 
O9E C15 H13 SING N N 59 
O9E C15 H14 SING N N 60 
O9E C24 H15 SING N N 61 
O9E C25 H16 SING N N 62 
O9E C25 H17 SING N N 63 
O9E C26 H18 SING N N 64 
O9E C26 H19 SING N N 65 
O9E C27 H20 SING N N 66 
O9E C27 H21 SING N N 67 
O9E C9  H22 SING N N 68 
O9E C29 H23 SING N N 69 
O9E C29 H24 SING N N 70 
O9E C29 H25 SING N N 71 
O9E C7  H26 SING N N 72 
O9E C7  H27 SING N N 73 
O9E C7  H28 SING N N 74 
O9E C1  H29 SING N N 75 
O9E C1  H30 SING N N 76 
O9E C3  H31 SING N N 77 
O9E C4  H32 SING N N 78 
O9E C4  H33 SING N N 79 
O9E C5  H34 SING N N 80 
O9E C5  H35 SING N N 81 
O9E C6  H36 SING N N 82 
O9E C6  H37 SING N N 83 
O9E C6  H38 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 
O9E InChI            InChI                1.03  "InChI=1S/C30H38N8O2S2/c1-7-12-38-18-22(32-34-38)16-36(6)30(40)28-14-26(20(4)42-28)24-11-9-10-23(24)25-13-27(41-19(25)3)29(39)35(5)15-21-17-37(8-2)33-31-21/h13-14,17-18H,7-12,15-16H2,1-6H3" 
O9E InChIKey         InChI                1.03  GGDTYYUIMGUGDO-UHFFFAOYSA-N                                                                                                                                                                   
O9E SMILES_CANONICAL CACTVS               3.385 "CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1"                                                                                                                 
O9E SMILES           CACTVS               3.385 "CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1"                                                                                                                 
O9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCn1cc(nn1)CN(C)C(=O)c2cc(c(s2)C)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(nn5)CC"                                                                                                                 
O9E SMILES           "OpenEye OEToolkits" 2.0.7 "CCCn1cc(nn1)CN(C)C(=O)c2cc(c(s2)C)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(nn5)CC"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           O9E 
_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}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-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 
O9E "Create component" 2020-02-24 PDBE 
O9E "Initial release"  2020-05-20 RCSB 
O9E "Modify PCM"       2024-09-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 O9E GLY None Crosslinker "Amino-acid backbone"   "Any position" C6  CA ? ? 
2 O9E ALA None Crosslinker "Amino-acid side chain" "Any position" C22 CB ? ? 
# 
