data_UTI
# 
_chem_comp.id                                    UTI 
_chem_comp.name                                  "(1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H33 Br F N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         TBAJ-587 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-21 
_chem_comp.pdbx_modified_date                    2024-04-26 
_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                        614.503 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UTI 
_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        8JR0 
_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.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 
UTI C11  C1  C  0 1 Y N N N N N 210.184 187.957 95.152  -4.342 -1.103 -2.386 C11  UTI 1  
UTI C12  C2  C  0 1 Y N N N N N 210.240 187.031 96.190  -2.986 -1.194 -2.105 C12  UTI 2  
UTI C21  C3  C  0 1 Y N N N N N 214.910 185.890 96.781  -2.199 3.764  -0.129 C21  UTI 3  
UTI C22  C4  C  0 1 Y N N N N N 213.657 185.471 96.353  -1.186 3.211  -0.889 C22  UTI 4  
UTI C31  C5  C  0 1 Y N N N N N 211.642 181.615 102.487 4.780  -0.087 1.751  C31  UTI 5  
UTI C32  C6  C  0 1 Y N N N N N 212.138 180.444 101.938 5.645  0.285  0.768  C32  UTI 6  
UTI C14  C7  C  0 1 N N N N N N 209.945 188.519 92.878  -6.184 -1.168 -3.885 C14  UTI 7  
UTI C23  C8  C  0 1 Y N N N N N 212.544 185.627 97.183  -0.728 1.937  -0.612 C23  UTI 8  
UTI C33  C9  C  0 1 Y N N N N N 212.594 180.443 100.619 5.184  0.648  -0.496 C33  UTI 9  
UTI C34  C10 C  0 1 Y N N N N N 212.555 181.597 99.853  3.851  0.639  -0.782 C34  UTI 10 
UTI C01  C11 C  0 1 N N N N N N 205.681 187.762 98.997  2.584  -4.276 0.221  C01  UTI 11 
UTI C03  C12 C  0 1 N N N N N N 206.821 187.092 100.944 0.581  -4.594 1.545  C03  UTI 12 
UTI C04  C13 C  0 1 N N N N N N 207.591 186.359 98.819  0.777  -2.669 0.090  C04  UTI 13 
UTI C05  C14 C  0 1 N N N N N N 208.912 186.724 99.582  -0.737 -2.540 -0.091 C05  UTI 14 
UTI C06  C15 C  0 1 N N S N N N 210.107 186.433 98.643  -1.085 -1.097 -0.461 C06  UTI 15 
UTI C07  C16 C  0 1 Y N N N N N 210.059 187.479 97.497  -2.550 -1.006 -0.803 C07  UTI 16 
UTI C08  C17 C  0 1 Y N N N N N 209.788 188.824 97.745  -3.490 -0.731 0.177  C08  UTI 17 
UTI C09  C18 C  0 1 Y N N N N N 209.749 189.658 96.622  -4.831 -0.654 -0.173 C09  UTI 18 
UTI C16  C19 C  0 1 N N N N N N 209.375 191.566 95.420  -7.122 -0.318 0.357  C16  UTI 19 
UTI C17  C20 C  0 1 N N S N N N 211.456 186.385 99.370  -0.780 -0.179 0.725  C17  UTI 20 
UTI C18  C21 C  0 1 Y N N N N N 212.658 186.223 98.432  -1.282 1.211  0.426  C18  UTI 21 
UTI C19  C22 C  0 1 Y N N N N N 213.920 186.627 98.858  -2.296 1.759  1.190  C19  UTI 22 
UTI C20  C23 C  0 1 Y N N N N N 215.030 186.469 98.033  -2.757 3.040  0.914  C20  UTI 23 
UTI C25  C24 C  0 1 N N N N N N 216.574 186.365 99.773  -4.168 4.908  1.329  C25  UTI 24 
UTI C27  C25 C  0 1 Y N N N N N 211.494 185.117 100.199 0.708  -0.137 0.957  C27  UTI 25 
UTI C28  C26 C  0 1 Y N N N N N 211.055 185.058 101.529 1.234  -0.504 2.202  C28  UTI 26 
UTI C30  C27 C  0 1 Y N N N N N 211.602 182.800 101.695 3.399  -0.113 1.492  C30  UTI 27 
UTI C35  C28 C  0 1 Y N N N N N 212.047 182.781 100.415 2.931  0.261  0.208  C35  UTI 28 
UTI C36  C29 C  0 1 Y N N N N N 212.000 183.970 99.632  1.546  0.241  -0.049 C36  UTI 29 
UTI C39  C30 C  0 1 N N N N N N 209.473 185.811 102.987 0.975  -1.261 4.438  C39  UTI 30 
UTI F26  F1  F  0 1 N N N N N N 214.096 187.195 100.072 -2.837 1.050  2.205  F26  UTI 31 
UTI N02  N1  N  0 1 N N N N N N 206.398 186.666 99.619  1.129  -4.082 0.282  N02  UTI 32 
UTI N10  N2  N  0 1 Y N N N N N 209.940 189.218 95.396  -5.214 -0.839 -1.426 N10  UTI 33 
UTI N29  N3  N  0 1 Y N N N N N 211.112 183.942 102.224 2.527  -0.479 2.439  N29  UTI 34 
UTI O13  O1  O  0 1 N N N N N N 210.380 187.555 93.816  -4.777 -1.281 -3.658 O13  UTI 35 
UTI O15  O2  O  0 1 N N N N N N 209.499 191.021 96.715  -5.759 -0.385 0.780  O15  UTI 36 
UTI O24  O3  O  0 1 N N N N N N 216.280 186.902 98.503  -3.749 3.584  1.667  O24  UTI 37 
UTI O38  O4  O  0 1 N N N N N N 210.535 186.180 102.136 0.389  -0.896 3.188  O38  UTI 38 
UTI O40  O5  O  0 1 N N N N N N 209.894 185.202 98.085  -0.306 -0.693 -1.589 O40  UTI 39 
UTI BR37 BR1 BR 0 0 N N N N N N 213.295 178.842 99.800  6.422  1.158  -1.831 BR37 UTI 40 
UTI H1   H1  H  0 1 N N N N N N 210.420 185.986 95.986  -2.278 -1.411 -2.892 H1   UTI 41 
UTI H2   H2  H  0 1 N N N N N N 215.776 185.766 96.148  -2.552 4.762  -0.343 H2   UTI 42 
UTI H3   H3  H  0 1 N N N N N N 213.543 185.024 95.377  -0.752 3.776  -1.701 H3   UTI 43 
UTI H4   H4  H  0 1 N N N N N N 211.288 181.630 103.507 5.154  -0.365 2.725  H4   UTI 44 
UTI H5   H5  H  0 1 N N N N N N 212.172 179.539 102.526 6.706  0.299  0.971  H5   UTI 45 
UTI H6   H6  H  0 1 N N N N N N 210.125 188.147 91.859  -6.396 -1.332 -4.941 H6   UTI 46 
UTI H7   H7  H  0 1 N N N N N N 208.870 188.705 93.016  -6.708 -1.915 -3.289 H7   UTI 47 
UTI H8   H8  H  0 1 N N N N N N 210.502 189.455 93.030  -6.519 -0.172 -3.596 H8   UTI 48 
UTI H9   H9  H  0 1 N N N N N N 211.579 185.278 96.847  0.063  1.507  -1.209 H9   UTI 49 
UTI H10  H10 H  0 1 N N N N N N 212.912 181.587 98.834  3.504  0.926  -1.764 H10  UTI 50 
UTI H11  H11 H  0 1 N N N N N N 204.785 187.999 99.590  3.061  -3.687 1.005  H11  UTI 51 
UTI H12  H12 H  0 1 N N N N N N 206.333 188.646 98.949  2.816  -5.331 0.367  H12  UTI 52 
UTI H13  H13 H  0 1 N N N N N N 205.381 187.473 97.979  2.953  -3.953 -0.752 H13  UTI 53 
UTI H14  H14 H  0 1 N N N N N N 205.936 187.325 101.555 1.039  -4.064 2.380  H14  UTI 54 
UTI H15  H15 H  0 1 N N N N N N 207.394 186.285 101.423 -0.497 -4.438 1.563  H15  UTI 55 
UTI H16  H16 H  0 1 N N N N N N 207.453 187.988 100.857 0.796  -5.660 1.629  H16  UTI 56 
UTI H17  H17 H  0 1 N N N N N N 207.550 186.935 97.882  1.283  -2.286 -0.797 H17  UTI 57 
UTI H18  H18 H  0 1 N N N N N N 207.598 185.283 98.588  1.089  -2.095 0.962  H18  UTI 58 
UTI H19  H19 H  0 1 N N N N N N 208.997 186.114 100.493 -1.066 -3.209 -0.886 H19  UTI 59 
UTI H20  H20 H  0 1 N N N N N N 208.903 187.790 99.854  -1.238 -2.808 0.840  H20  UTI 60 
UTI H21  H21 H  0 1 N N N N N N 209.618 189.199 98.743  -3.184 -0.579 1.201  H21  UTI 61 
UTI H22  H22 H  0 1 N N N N N N 209.177 192.646 95.493  -7.233 0.468  -0.390 H22  UTI 62 
UTI H23  H23 H  0 1 N N N N N N 210.309 191.402 94.862  -7.416 -1.275 -0.076 H23  UTI 63 
UTI H24  H24 H  0 1 N N N N N N 208.543 191.076 94.894  -7.758 -0.097 1.214  H24  UTI 64 
UTI H25  H25 H  0 1 N N N N N N 211.582 187.272 100.008 -1.277 -0.560 1.617  H25  UTI 65 
UTI H26  H26 H  0 1 N N N N N N 217.558 186.727 100.106 -3.324 5.591  1.419  H26  UTI 66 
UTI H27  H27 H  0 1 N N N N N N 215.805 186.682 100.492 -4.538 4.921  0.303  H27  UTI 67 
UTI H28  H28 H  0 1 N N N N N N 216.588 185.267 99.712  -4.963 5.221  2.006  H28  UTI 68 
UTI H29  H29 H  0 1 N N N N N N 212.355 183.971 98.612  1.158  0.516  -1.019 H29  UTI 69 
UTI H30  H30 H  0 1 N N N N N N 209.060 186.709 103.470 0.191  -1.553 5.136  H30  UTI 70 
UTI H31  H31 H  0 1 N N N N N N 208.686 185.317 102.398 1.659  -2.097 4.289  H31  UTI 71 
UTI H32  H32 H  0 1 N N N N N N 209.844 185.119 103.757 1.525  -0.411 4.844  H32  UTI 72 
UTI H34  H34 H  0 1 N N N N N N 209.918 184.538 98.764  -0.633 0.105  -2.027 H34  UTI 73 
# 
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 
UTI C14  O13 SING N N 1  
UTI O13  C11 SING N N 2  
UTI C11  N10 DOUB Y N 3  
UTI C11  C12 SING Y N 4  
UTI N10  C09 SING Y N 5  
UTI C16  O15 SING N N 6  
UTI C12  C07 DOUB Y N 7  
UTI C22  C21 DOUB Y N 8  
UTI C22  C23 SING Y N 9  
UTI C09  O15 SING N N 10 
UTI C09  C08 DOUB Y N 11 
UTI C21  C20 SING Y N 12 
UTI C23  C18 DOUB Y N 13 
UTI C07  C08 SING Y N 14 
UTI C07  C06 SING N N 15 
UTI C20  O24 SING N N 16 
UTI C20  C19 DOUB Y N 17 
UTI O40  C06 SING N N 18 
UTI C18  C19 SING Y N 19 
UTI C18  C17 SING N N 20 
UTI O24  C25 SING N N 21 
UTI C06  C17 SING N N 22 
UTI C06  C05 SING N N 23 
UTI C04  C05 SING N N 24 
UTI C04  N02 SING N N 25 
UTI C19  F26 SING N N 26 
UTI C01  N02 SING N N 27 
UTI C17  C27 SING N N 28 
UTI N02  C03 SING N N 29 
UTI C36  C27 DOUB Y N 30 
UTI C36  C35 SING Y N 31 
UTI BR37 C33 SING N N 32 
UTI C34  C35 DOUB Y N 33 
UTI C34  C33 SING Y N 34 
UTI C27  C28 SING Y N 35 
UTI C35  C30 SING Y N 36 
UTI C33  C32 DOUB Y N 37 
UTI C28  O38 SING N N 38 
UTI C28  N29 DOUB Y N 39 
UTI C30  N29 SING Y N 40 
UTI C30  C31 DOUB Y N 41 
UTI C32  C31 SING Y N 42 
UTI O38  C39 SING N N 43 
UTI C12  H1  SING N N 44 
UTI C21  H2  SING N N 45 
UTI C22  H3  SING N N 46 
UTI C31  H4  SING N N 47 
UTI C32  H5  SING N N 48 
UTI C14  H6  SING N N 49 
UTI C14  H7  SING N N 50 
UTI C14  H8  SING N N 51 
UTI C23  H9  SING N N 52 
UTI C34  H10 SING N N 53 
UTI C01  H11 SING N N 54 
UTI C01  H12 SING N N 55 
UTI C01  H13 SING N N 56 
UTI C03  H14 SING N N 57 
UTI C03  H15 SING N N 58 
UTI C03  H16 SING N N 59 
UTI C04  H17 SING N N 60 
UTI C04  H18 SING N N 61 
UTI C05  H19 SING N N 62 
UTI C05  H20 SING N N 63 
UTI C08  H21 SING N N 64 
UTI C16  H22 SING N N 65 
UTI C16  H23 SING N N 66 
UTI C16  H24 SING N N 67 
UTI C17  H25 SING N N 68 
UTI C25  H26 SING N N 69 
UTI C25  H27 SING N N 70 
UTI C25  H28 SING N N 71 
UTI C36  H29 SING N N 72 
UTI C39  H30 SING N N 73 
UTI C39  H31 SING N N 74 
UTI C39  H32 SING N N 75 
UTI O40  H34 SING N N 76 
# 
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 
UTI InChI            InChI                1.06  "InChI=1S/C30H33BrFN3O5/c1-35(2)13-12-30(36,19-16-25(38-4)34-26(17-19)39-5)27(21-8-7-9-24(37-3)28(21)32)22-15-18-14-20(31)10-11-23(18)33-29(22)40-6/h7-11,14-17,27,36H,12-13H2,1-6H3/t27-,30-/m1/s1" 
UTI InChIKey         InChI                1.06  JJEGOJPMKLRSPJ-POURPWNDSA-N                                                                                                                                                                          
UTI SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)n1)[C@](O)(CCN(C)C)[C@H](c2cccc(OC)c2F)c3cc4cc(Br)ccc4nc3OC"                                                                                                                           
UTI SMILES           CACTVS               3.385 "COc1cc(cc(OC)n1)[C](O)(CCN(C)C)[CH](c2cccc(OC)c2F)c3cc4cc(Br)ccc4nc3OC"                                                                                                                             
UTI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CC[C@@](c1cc(nc(c1)OC)OC)([C@H](c2cccc(c2F)OC)c3cc4cc(ccc4nc3OC)Br)O"                                                                                                                          
UTI SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCC(c1cc(nc(c1)OC)OC)(C(c2cccc(c2F)OC)c3cc4cc(ccc4nc3OC)Br)O"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           UTI 
_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        "(1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      UTI 
_pdbx_chem_comp_synonyms.name         TBAJ-587 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UTI "Create component" 2023-06-21 PDBJ 
UTI "Initial release"  2024-05-01 RCSB 
# 
