data_YQ9
# 
_chem_comp.id                                    YQ9 
_chem_comp.name                                  "[(3aR,3bS,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H25 F3 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-19 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        526.510 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YQ9 
_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        7G5R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
YQ9 C10 C1  C 0 1 N N N N N N -9.849  12.693 49.945 3.555  -0.287 0.007  C10 YQ9 1  
YQ9 C15 C2  C 0 1 N N N N N N -10.315 13.871 52.128 5.424  -1.272 1.346  C15 YQ9 2  
YQ9 C16 C3  C 0 1 Y N N N N N -9.049  13.352 52.766 6.327  -0.165 0.970  C16 YQ9 3  
YQ9 C18 C4  C 0 1 Y N N N N N -9.065  12.012 53.204 7.320  0.260  1.864  C18 YQ9 4  
YQ9 C19 C5  C 0 1 Y N N N N N -7.994  11.424 53.809 8.160  1.281  1.530  C19 YQ9 5  
YQ9 C20 C6  C 0 1 Y N N N N N -7.941  14.204 52.912 6.193  0.446  -0.270 C20 YQ9 6  
YQ9 C21 C7  C 0 1 Y N N N N N -6.820  13.613 53.554 7.051  1.493  -0.619 C21 YQ9 7  
YQ9 C22 C8  C 0 1 Y N N N N N -6.861  12.230 53.997 8.038  1.910  0.294  C22 YQ9 8  
YQ9 C26 C9  C 0 1 N N N N N N -13.969 9.241  47.403 -1.922 -2.635 -0.965 C26 YQ9 9  
YQ9 C27 C10 C 0 1 Y N N N N N -13.310 8.358  46.388 -3.003 -1.680 -0.649 C27 YQ9 10 
YQ9 N1  N1  N 0 1 N N N N N N -13.241 9.872  48.427 -0.650 -2.202 -1.073 N1  YQ9 11 
YQ9 C2  C11 C 0 1 N N N N N N -13.923 10.743 49.452 0.523  -3.060 -1.275 C2  YQ9 12 
YQ9 C3  C12 C 0 1 N N S N N N -12.777 11.496 50.124 1.755  -2.225 -0.882 C3  YQ9 13 
YQ9 C4  C13 C 0 1 N N R N N N -11.447 10.746 49.721 1.308  -0.765 -1.143 C4  YQ9 14 
YQ9 C5  C14 C 0 1 N N N N N N -11.782 9.740  48.623 -0.223 -0.801 -1.005 C5  YQ9 15 
YQ9 C6  C15 C 0 1 N N S N N N -12.267 12.767 49.367 1.809  -1.864 0.608  C6  YQ9 16 
YQ9 C7  C16 C 0 1 N N R N N N -10.910 12.026 49.086 2.026  -0.396 0.166  C7  YQ9 17 
YQ9 C8  C17 C 0 1 N N N N N N -11.912 13.995 50.206 3.126  -2.258 1.297  C8  YQ9 18 
YQ9 N9  N2  N 0 1 N N N N N N -10.645 13.529 50.844 4.145  -1.272 0.920  N9  YQ9 19 
YQ9 O17 O1  O 0 1 N N N N N N -11.104 14.583 52.778 5.834  -2.182 2.039  O17 YQ9 20 
YQ9 N23 N3  N 0 1 Y N N N N N -5.633  11.993 54.565 8.712  2.937  -0.318 N23 YQ9 21 
YQ9 N24 N4  N 0 1 Y N N N N N -4.888  13.173 54.469 8.116  3.118  -1.575 N24 YQ9 22 
YQ9 N25 N5  N 0 1 Y N N N N N -5.544  14.116 53.889 7.165  2.265  -1.726 N25 YQ9 23 
YQ9 O28 O2  O 0 1 N N N N N N -15.173 9.406  47.356 -2.180 -3.812 -1.129 O28 YQ9 24 
YQ9 C29 C18 C 0 1 Y N N N N N -12.589 8.765  45.253 -2.749 -0.301 -0.625 C29 YQ9 25 
YQ9 C30 C19 C 0 1 Y N N N N N -12.035 7.828  44.365 -3.792 0.552  -0.324 C30 YQ9 26 
YQ9 C31 C20 C 0 1 Y N N N N N -13.462 6.975  46.622 -4.293 -2.136 -0.375 C31 YQ9 27 
YQ9 N32 N6  N 0 1 Y N N N N N -12.942 6.046  45.806 -5.258 -1.286 -0.093 N32 YQ9 28 
YQ9 C33 C21 C 0 1 Y N N N N N -12.243 6.482  44.710 -5.049 0.021  -0.056 C33 YQ9 29 
YQ9 O34 O3  O 0 1 N N N N N N -11.708 5.560  43.875 -6.076 0.853  0.240  O34 YQ9 30 
YQ9 C35 C22 C 0 1 N N N N N N -11.914 4.220  44.224 -7.344 0.250  0.506  C35 YQ9 31 
YQ9 C36 C23 C 0 1 N N N N N N -11.029 3.504  43.153 -8.372 1.340  0.818  C36 YQ9 32 
YQ9 F37 F1  F 0 1 N N N N N N -9.785  3.957  43.046 -8.486 2.201  -0.278 F37 YQ9 33 
YQ9 F38 F2  F 0 1 N N N N N N -10.936 2.186  43.484 -9.613 0.750  1.079  F38 YQ9 34 
YQ9 F39 F3  F 0 1 N N N N N N -11.450 3.673  41.879 -7.956 2.066  1.940  F39 YQ9 35 
YQ9 C40 C24 C 0 1 N N N N N N -11.256 8.194  43.131 -3.570 2.042  -0.286 C40 YQ9 36 
YQ9 C41 C25 C 0 1 N N N N N N -10.136 9.227  43.255 -3.086 2.718  -1.570 C41 YQ9 37 
YQ9 C42 C26 C 0 1 N N N N N N -11.400 9.586  42.500 -2.128 2.545  -0.389 C42 YQ9 38 
YQ9 H49 H1  H 0 1 N N N N N N -9.267  11.948 50.507 3.840  -0.512 -1.020 H49 YQ9 39 
YQ9 H50 H2  H 0 1 N N N N N N -9.169  13.304 49.333 3.887  0.716  0.275  H50 YQ9 40 
YQ9 H51 H3  H 0 1 N N N N N N -9.961  11.428 53.054 7.420  -0.224 2.825  H51 YQ9 41 
YQ9 H52 H4  H 0 1 N N N N N N -8.017  10.392 54.127 8.921  1.602  2.226  H52 YQ9 42 
YQ9 H53 H5  H 0 1 N N N N N N -7.942  15.226 52.564 5.431  0.115  -0.960 H53 YQ9 43 
YQ9 H44 H6  H 0 1 N N N N N N -14.619 11.443 48.968 0.454  -3.943 -0.640 H44 YQ9 44 
YQ9 H43 H7  H 0 1 N N N N N N -14.469 10.130 50.184 0.592  -3.357 -2.321 H43 YQ9 45 
YQ9 H12 H8  H 0 1 N N N N N N -12.895 11.638 51.208 2.691  -2.539 -1.345 H12 YQ9 46 
YQ9 H11 H9  H 0 1 N N N N N N -10.865 10.353 50.567 1.678  -0.297 -2.055 H11 YQ9 47 
YQ9 H45 H10 H 0 1 N N N N N N -11.524 8.719  48.940 -0.679 -0.237 -1.818 H45 YQ9 48 
YQ9 H46 H11 H 0 1 N N N N N N -11.242 9.983  47.696 -0.517 -0.372 -0.047 H46 YQ9 49 
YQ9 H14 H12 H 0 1 N N N N N N -12.839 12.995 48.455 0.903  -2.069 1.178  H14 YQ9 50 
YQ9 H13 H13 H 0 1 N N N N N N -10.657 11.942 48.019 1.563  0.386  0.768  H13 YQ9 51 
YQ9 H48 H14 H 0 1 N N N N N N -11.748 14.883 49.578 2.992  -2.254 2.378  H48 YQ9 52 
YQ9 H47 H15 H 0 1 N N N N N N -12.688 14.214 50.955 3.433  -3.250 0.966  H47 YQ9 53 
YQ9 H54 H16 H 0 1 N N N N N N -5.327  11.133 54.973 9.456  3.441  0.047  H54 YQ9 54 
YQ9 H55 H17 H 0 1 N N N N N N -12.458 9.819  45.059 -1.763 0.084  -0.837 H55 YQ9 55 
YQ9 H56 H18 H 0 1 N N N N N N -14.018 6.652  47.490 -4.502 -3.195 -0.394 H56 YQ9 56 
YQ9 H57 H19 H 0 1 N N N N N N -11.565 4.009  45.246 -7.668 -0.315 -0.368 H57 YQ9 57 
YQ9 H58 H20 H 0 1 N N N N N N -12.972 3.935  44.132 -7.255 -0.421 1.360  H58 YQ9 58 
YQ9 H59 H21 H 0 1 N N N N N N -11.066 7.374  42.423 -4.254 2.603  0.351  H59 YQ9 59 
YQ9 H60 H22 H 0 1 N N N N N N -9.927  9.695  44.228 -2.927 2.084  -2.443 H60 YQ9 60 
YQ9 H61 H23 H 0 1 N N N N N N -9.193  9.082  42.708 -3.451 3.723  -1.778 H61 YQ9 61 
YQ9 H63 H24 H 0 1 N N N N N N -11.373 9.699  41.406 -1.864 3.436  0.179  H63 YQ9 62 
YQ9 H62 H25 H 0 1 N N N N N N -12.107 10.312 42.927 -1.340 1.797  -0.485 H62 YQ9 63 
# 
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 
YQ9 N1  C2  SING N N 1  
YQ9 N1  C5  SING N N 2  
YQ9 N1  C26 SING N N 3  
YQ9 C2  C3  SING N N 4  
YQ9 C3  C4  SING N N 5  
YQ9 C3  C6  SING N N 6  
YQ9 C4  C5  SING N N 7  
YQ9 C4  C7  SING N N 8  
YQ9 C6  C7  SING N N 9  
YQ9 C6  C8  SING N N 10 
YQ9 C7  C10 SING N N 11 
YQ9 C8  N9  SING N N 12 
YQ9 N9  C10 SING N N 13 
YQ9 N9  C15 SING N N 14 
YQ9 C15 C16 SING N N 15 
YQ9 C15 O17 DOUB N N 16 
YQ9 C16 C18 DOUB Y N 17 
YQ9 C16 C20 SING Y N 18 
YQ9 C18 C19 SING Y N 19 
YQ9 C19 C22 DOUB Y N 20 
YQ9 C20 C21 DOUB Y N 21 
YQ9 C21 C22 SING Y N 22 
YQ9 C21 N25 SING Y N 23 
YQ9 C22 N23 SING Y N 24 
YQ9 N23 N24 SING Y N 25 
YQ9 N24 N25 DOUB Y N 26 
YQ9 C26 C27 SING N N 27 
YQ9 C26 O28 DOUB N N 28 
YQ9 C27 C29 DOUB Y N 29 
YQ9 C27 C31 SING Y N 30 
YQ9 C29 C30 SING Y N 31 
YQ9 C30 C33 DOUB Y N 32 
YQ9 C30 C40 SING N N 33 
YQ9 C31 N32 DOUB Y N 34 
YQ9 N32 C33 SING Y N 35 
YQ9 C33 O34 SING N N 36 
YQ9 O34 C35 SING N N 37 
YQ9 C35 C36 SING N N 38 
YQ9 C36 F37 SING N N 39 
YQ9 C36 F38 SING N N 40 
YQ9 C36 F39 SING N N 41 
YQ9 C40 C41 SING N N 42 
YQ9 C40 C42 SING N N 43 
YQ9 C41 C42 SING N N 44 
YQ9 C10 H49 SING N N 45 
YQ9 C10 H50 SING N N 46 
YQ9 C18 H51 SING N N 47 
YQ9 C19 H52 SING N N 48 
YQ9 C20 H53 SING N N 49 
YQ9 C2  H44 SING N N 50 
YQ9 C2  H43 SING N N 51 
YQ9 C3  H12 SING N N 52 
YQ9 C4  H11 SING N N 53 
YQ9 C5  H45 SING N N 54 
YQ9 C5  H46 SING N N 55 
YQ9 C6  H14 SING N N 56 
YQ9 C7  H13 SING N N 57 
YQ9 C8  H48 SING N N 58 
YQ9 C8  H47 SING N N 59 
YQ9 N23 H54 SING N N 60 
YQ9 C29 H55 SING N N 61 
YQ9 C31 H56 SING N N 62 
YQ9 C35 H57 SING N N 63 
YQ9 C35 H58 SING N N 64 
YQ9 C40 H59 SING N N 65 
YQ9 C41 H60 SING N N 66 
YQ9 C41 H61 SING N N 67 
YQ9 C42 H63 SING N N 68 
YQ9 C42 H62 SING N N 69 
# 
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 
YQ9 SMILES           ACDLabs              12.01 "FC(F)(F)COc1ncc(cc1C1CC1)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1"                                                                                                                       
YQ9 InChI            InChI                1.06  "InChI=1S/C26H25F3N6O3/c27-26(28,29)12-38-23-16(13-1-2-13)5-15(7-30-23)25(37)35-10-19-17-8-34(9-18(17)20(19)11-35)24(36)14-3-4-21-22(6-14)32-33-31-21/h3-7,13,17-20H,1-2,8-12H2,(H,31,32,33)" 
YQ9 InChIKey         InChI                1.06  ODUJWCLJMROQME-UHFFFAOYSA-N                                                                                                                                                                   
YQ9 SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)COc1ncc(cc1C2CC2)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7[nH]nnc7c6"                                                                                                     
YQ9 SMILES           CACTVS               3.385 "FC(F)(F)COc1ncc(cc1C2CC2)C(=O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6"                                                                                                           
YQ9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)N3C[C@@H]4[C@H](C3)[C@@H]5[C@H]4CN(C5)C(=O)c6cc(c(nc6)OCC(F)(F)F)C7CC7)nn[nH]2"                                                                                               
YQ9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(=O)N3CC4C(C3)C5C4CN(C5)C(=O)c6cc(c(nc6)OCC(F)(F)F)C7CC7)nn[nH]2"                                                                                                                 
# 
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 
YQ9 "SYSTEMATIC NAME" ACDLabs              12.01 "[(3aR,3bS,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone"            
YQ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1~{H}-benzotriazol-5-yl-[(1~{R},2~{R},6~{S},7~{S})-9-[5-cyclopropyl-6-[2,2,2-tris(fluoranyl)ethoxy]pyridin-3-yl]carbonyl-4,9-diazatricyclo[5.3.0.0^{2,6}]decan-4-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YQ9 "Create component" 2023-06-19 RCSB 
YQ9 "Initial release"  2024-12-18 RCSB 
# 
