data_UIF
# 
_chem_comp.id                                    UIF 
_chem_comp.name                                  "[(2~{S},3~{S},4~{R},6~{R})-4-[[2-[[(5~{S})-3-[3-fluoranyl-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methylamino]-2-oxidanylidene-ethyl]-methyl-amino]-6-methyl-2-(phenylcarbonyloxy)oxan-3-yl] benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H39 F N8 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-18 
_chem_comp.pdbx_modified_date                    2023-06-23 
_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                        778.785 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UIF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8E48 
_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 
UIF N1  N1  N 0 1 N N N 177.367 177.408 176.185 -4.476  2.592  0.850  N1  UIF 1  
UIF N3  N2  N 0 1 N N N 179.929 176.463 178.894 3.081   -0.406 1.003  N3  UIF 2  
UIF C4  C1  C 0 1 N N S 178.543 176.409 180.790 0.726   -0.646 0.885  C4  UIF 3  
UIF C5  C2  C 0 1 N N N 179.260 175.529 179.790 2.022   -0.818 0.069  C5  UIF 4  
UIF C6  C3  C 0 1 Y N N 180.624 176.099 177.718 4.450   -0.383 0.720  C6  UIF 5  
UIF C7  C4  C 0 1 Y N N 180.953 174.757 177.499 4.897   -0.658 -0.566 C7  UIF 6  
UIF C8  C5  C 0 1 Y N N 181.622 174.363 176.342 6.249   -0.636 -0.847 C8  UIF 7  
UIF C10 C6  C 0 1 Y N N 182.660 174.900 174.104 8.618   -0.310 -0.135 C10 UIF 8  
UIF C13 C7  C 0 1 Y N N 184.818 173.853 170.556 12.750  -0.106 -0.918 C13 UIF 9  
UIF C15 C8  C 0 1 Y N N 182.934 173.425 172.201 10.580  -1.314 -1.054 C15 UIF 10 
UIF C17 C9  C 0 1 Y N N 181.622 176.641 175.569 6.712   -0.060 1.452  C17 UIF 11 
UIF C1  C10 C 0 1 N N N 176.053 177.128 176.824 -3.592  1.607  1.488  C1  UIF 12 
UIF O1  O1  O 0 1 N N N 179.238 177.629 180.652 1.186   -0.161 2.180  O1  UIF 13 
UIF C2  C11 C 0 1 N N N 176.319 176.425 178.159 -2.355  1.422  0.647  C2  UIF 14 
UIF N2  N3  N 0 1 N N N 176.702 177.178 179.202 -1.396  0.560  1.039  N2  UIF 15 
UIF O2  O2  O 0 1 N N N 180.511 178.770 179.190 3.163   0.331  3.124  O2  UIF 16 
UIF C3  C12 C 0 1 N N N 177.030 176.650 180.535 -0.194  0.380  0.221  C3  UIF 17 
UIF O3  O3  O 0 1 N N N 176.165 175.209 178.253 -2.223  2.050  -0.382 O3  UIF 18 
UIF N4  N4  N 0 1 Y N N 184.438 175.284 172.496 10.687  0.809  -0.015 N4  UIF 19 
UIF N5  N5  N 0 1 Y N N 184.473 172.875 169.740 13.556  0.887  -0.597 N5  UIF 20 
UIF N6  N6  N 0 1 Y N N 185.419 172.959 168.801 14.740  0.580  -1.002 N6  UIF 21 
UIF N7  N7  N 0 1 Y N N 186.347 173.886 169.026 14.710  -0.575 -1.569 N7  UIF 22 
UIF N8  N8  N 0 1 Y N N 185.921 174.494 170.188 13.504  -1.030 -1.531 N8  UIF 23 
UIF C9  C13 C 0 1 Y N N 181.960 175.301 175.355 7.166   -0.336 0.163  C9  UIF 24 
UIF C11 C14 C 0 1 Y N N 183.760 175.620 173.621 9.398   0.781  0.247  C11 UIF 25 
UIF C12 C15 C 0 1 Y N N 184.031 174.192 171.791 11.293  -0.188 -0.647 C12 UIF 26 
UIF C14 C16 C 0 1 N N N 185.528 171.995 167.725 15.932  1.417  -0.847 C14 UIF 27 
UIF C16 C17 C 0 1 Y N N 182.250 173.785 173.362 9.224   -1.382 -0.797 C16 UIF 28 
UIF C18 C18 C 0 1 Y N N 180.966 177.038 176.733 5.361   -0.078 1.725  C18 UIF 29 
UIF C19 C19 C 0 1 N N N 179.969 177.717 179.521 2.520   -0.053 2.168  C19 UIF 30 
UIF F1  F1  F 0 1 N N N 181.952 173.059 176.200 6.684   -0.904 -2.098 F1  UIF 31 
UIF H9  H4  H 0 1 N N N 178.673 175.995 181.801 0.214   -1.602 0.995  H9  UIF 32 
UIF H10 H5  H 0 1 N N N 178.542 174.906 179.236 2.011   -0.169 -0.807 H10 UIF 33 
UIF H11 H6  H 0 1 N N N 179.993 174.883 180.296 2.154   -1.859 -0.225 H11 UIF 34 
UIF H12 H7  H 0 1 N N N 180.685 174.016 178.237 4.187   -0.890 -1.346 H12 UIF 35 
UIF H17 H8  H 0 1 N N N 182.621 172.566 171.626 11.081  -2.124 -1.563 H17 UIF 36 
UIF H19 H9  H 0 1 N N N 181.873 177.379 174.821 7.418   0.177  2.234  H19 UIF 37 
UIF H5  H10 H 0 1 N N N 175.514 178.071 176.999 -3.308  1.961  2.479  H5  UIF 38 
UIF H6  H11 H 0 1 N N N 175.452 176.477 176.172 -4.115  0.655  1.579  H6  UIF 39 
UIF H4  H12 H 0 1 N N N 176.769 178.166 179.063 -1.503  0.058  1.862  H4  UIF 40 
UIF H7  H13 H 0 1 N N N 176.667 177.368 181.285 0.329   1.332  0.130  H7  UIF 41 
UIF H8  H14 H 0 1 N N N 176.505 175.691 180.661 -0.478  0.026  -0.770 H8  UIF 42 
UIF H13 H15 H 0 1 N N N 184.085 176.489 174.174 8.940   1.612  0.762  H13 UIF 43 
UIF H14 H16 H 0 1 N N N 186.462 172.168 167.170 16.031  2.073  -1.712 H14 UIF 44 
UIF H16 H17 H 0 1 N N N 185.533 170.978 168.143 15.838  2.020  0.057  H16 UIF 45 
UIF H15 H18 H 0 1 N N N 184.671 172.107 167.044 16.815  0.782  -0.770 H15 UIF 46 
UIF H18 H19 H 0 1 N N N 181.402 173.202 173.690 8.646   -2.243 -1.101 H18 UIF 47 
UIF H20 H20 H 0 1 N N N 180.718 178.079 176.878 5.010   0.135  2.724  H20 UIF 48 
UIF C20 C20 C 0 1 N N N ?       ?       ?       -5.789  2.625  1.508  C20 UIF 49 
UIF C21 C21 C 0 1 N N N ?       ?       ?       -6.526  3.909  1.115  C21 UIF 50 
UIF C22 C22 C 0 1 N N N ?       ?       ?       -6.776  3.903  -0.395 C22 UIF 51 
UIF O4  O4  O 0 1 N N N ?       ?       ?       -7.524  2.738  -0.748 O4  UIF 52 
UIF C24 C24 C 0 1 N N N ?       ?       ?       -6.863  1.507  -0.448 C24 UIF 53 
UIF C25 C25 C 0 1 N N N ?       ?       ?       -6.617  1.417  1.061  C25 UIF 54 
UIF C26 C26 C 0 1 N N N ?       ?       ?       -7.565  5.154  -0.787 C26 UIF 55 
UIF O5  O5  O 0 1 N N N ?       ?       ?       -7.696  0.395  -0.870 O5  UIF 56 
UIF O6  O6  O 0 1 N N N ?       ?       ?       -5.893  0.194  1.362  O6  UIF 57 
UIF C23 C23 C 0 1 N N N ?       ?       ?       -7.839  0.206  -2.196 C23 UIF 58 
UIF O7  O7  O 0 1 N N N ?       ?       ?       -7.283  0.951  -2.978 O7  UIF 59 
UIF C28 C28 C 0 1 Y N N ?       ?       ?       -8.671  -0.905 -2.699 C28 UIF 60 
UIF C29 C29 C 0 1 Y N N ?       ?       ?       -8.822  -1.103 -4.073 C29 UIF 61 
UIF C30 C30 C 0 1 Y N N ?       ?       ?       -9.600  -2.144 -4.535 C30 UIF 62 
UIF C31 C31 C 0 1 Y N N ?       ?       ?       -10.232 -2.990 -3.641 C31 UIF 63 
UIF C32 C32 C 0 1 Y N N ?       ?       ?       -10.087 -2.800 -2.278 C32 UIF 64 
UIF C33 C33 C 0 1 Y N N ?       ?       ?       -9.307  -1.767 -1.802 C33 UIF 65 
UIF C34 C34 C 0 1 N N N ?       ?       ?       -6.629  -0.903 1.624  C34 UIF 66 
UIF O8  O8  O 0 1 N N N ?       ?       ?       -7.842  -0.841 1.601  O8  UIF 67 
UIF C36 C36 C 0 1 Y N N ?       ?       ?       -5.961  -2.183 1.938  C36 UIF 68 
UIF C37 C37 C 0 1 Y N N ?       ?       ?       -6.720  -3.322 2.211  C37 UIF 69 
UIF C38 C38 C 0 1 Y N N ?       ?       ?       -6.090  -4.514 2.503  C38 UIF 70 
UIF C39 C39 C 0 1 Y N N ?       ?       ?       -4.708  -4.581 2.528  C39 UIF 71 
UIF C40 C40 C 0 1 Y N N ?       ?       ?       -3.949  -3.456 2.260  C40 UIF 72 
UIF C41 C41 C 0 1 Y N N ?       ?       ?       -4.567  -2.259 1.959  C41 UIF 73 
UIF C27 C27 C 0 1 N N N ?       ?       ?       -3.858  3.924  0.840  C27 UIF 74 
UIF H1  H1  H 0 1 N N N ?       ?       ?       -5.656  2.598  2.589  H1  UIF 75 
UIF H2  H2  H 0 1 N N N ?       ?       ?       -7.479  3.957  1.642  H2  UIF 76 
UIF H3  H3  H 0 1 N N N ?       ?       ?       -5.918  4.774  1.380  H3  UIF 77 
UIF H21 H21 H 0 1 N N N ?       ?       ?       -5.822  3.895  -0.922 H21 UIF 78 
UIF H22 H22 H 0 1 N N N ?       ?       ?       -5.910  1.468  -0.975 H22 UIF 79 
UIF H23 H23 H 0 1 N N N ?       ?       ?       -7.572  1.415  1.586  H23 UIF 80 
UIF H24 H24 H 0 1 N N N ?       ?       ?       -6.995  6.043  -0.517 H24 UIF 81 
UIF H25 H25 H 0 1 N N N ?       ?       ?       -7.743  5.149  -1.862 H25 UIF 82 
UIF H26 H26 H 0 1 N N N ?       ?       ?       -8.520  5.161  -0.261 H26 UIF 83 
UIF H27 H27 H 0 1 N N N ?       ?       ?       -8.330  -0.443 -4.772 H27 UIF 84 
UIF H28 H28 H 0 1 N N N ?       ?       ?       -9.718  -2.298 -5.598 H28 UIF 85 
UIF H29 H29 H 0 1 N N N ?       ?       ?       -10.840 -3.803 -4.009 H29 UIF 86 
UIF H30 H30 H 0 1 N N N ?       ?       ?       -10.583 -3.464 -1.586 H30 UIF 87 
UIF H31 H31 H 0 1 N N N ?       ?       ?       -9.195  -1.619 -0.738 H31 UIF 88 
UIF H32 H32 H 0 1 N N N ?       ?       ?       -7.799  -3.271 2.192  H32 UIF 89 
UIF H33 H33 H 0 1 N N N ?       ?       ?       -6.676  -5.396 2.714  H33 UIF 90 
UIF H34 H34 H 0 1 N N N ?       ?       ?       -4.220  -5.516 2.758  H34 UIF 91 
UIF H35 H35 H 0 1 N N N ?       ?       ?       -2.871  -3.515 2.281  H35 UIF 92 
UIF H36 H36 H 0 1 N N N ?       ?       ?       -3.973  -1.381 1.750  H36 UIF 93 
UIF H37 H37 H 0 1 N N N ?       ?       ?       -2.864  3.861  0.397  H37 UIF 94 
UIF H38 H38 H 0 1 N N N ?       ?       ?       -4.474  4.607  0.255  H38 UIF 95 
UIF H39 H39 H 0 1 N N N ?       ?       ?       -3.776  4.295  1.862  H39 UIF 96 
# 
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 
UIF C14 N6  SING N N 1   
UIF N6  N7  SING Y N 2   
UIF N6  N5  SING Y N 3   
UIF N7  N8  DOUB Y N 4   
UIF N5  C13 DOUB Y N 5   
UIF N8  C13 SING Y N 6   
UIF C13 C12 SING N N 7   
UIF C12 C15 DOUB Y N 8   
UIF C12 N4  SING Y N 9   
UIF C15 C16 SING Y N 10  
UIF N4  C11 DOUB Y N 11  
UIF C16 C10 DOUB Y N 12  
UIF C11 C10 SING Y N 13  
UIF C10 C9  SING N N 14  
UIF C9  C17 DOUB Y N 15  
UIF C9  C8  SING Y N 16  
UIF C17 C18 SING Y N 17  
UIF N1  C1  SING N N 18  
UIF F1  C8  SING N N 19  
UIF C8  C7  DOUB Y N 20  
UIF C18 C6  DOUB Y N 21  
UIF C1  C2  SING N N 22  
UIF C7  C6  SING Y N 23  
UIF C6  N3  SING N N 24  
UIF C2  O3  DOUB N N 25  
UIF C2  N2  SING N N 26  
UIF N3  C19 SING N N 27  
UIF N3  C5  SING N N 28  
UIF O2  C19 DOUB N N 29  
UIF N2  C3  SING N N 30  
UIF C19 O1  SING N N 31  
UIF C5  C4  SING N N 32  
UIF C3  C4  SING N N 33  
UIF O1  C4  SING N N 34  
UIF C4  H9  SING N N 35  
UIF C5  H10 SING N N 36  
UIF C5  H11 SING N N 37  
UIF C7  H12 SING N N 38  
UIF C15 H17 SING N N 39  
UIF C17 H19 SING N N 40  
UIF C1  H5  SING N N 41  
UIF C1  H6  SING N N 42  
UIF N2  H4  SING N N 43  
UIF C3  H7  SING N N 44  
UIF C3  H8  SING N N 45  
UIF C11 H13 SING N N 46  
UIF C14 H14 SING N N 47  
UIF C14 H16 SING N N 48  
UIF C14 H15 SING N N 49  
UIF C16 H18 SING N N 50  
UIF C18 H20 SING N N 51  
UIF C20 C21 SING N N 52  
UIF C21 C22 SING N N 53  
UIF C22 O4  SING N N 54  
UIF O4  C24 SING N N 55  
UIF C24 C25 SING N N 56  
UIF C25 C20 SING N N 57  
UIF C20 N1  SING N N 58  
UIF C22 C26 SING N N 59  
UIF C24 O5  SING N N 60  
UIF C25 O6  SING N N 61  
UIF O5  C23 SING N N 62  
UIF C23 O7  DOUB N N 63  
UIF C23 C28 SING N N 64  
UIF C28 C29 SING Y N 65  
UIF C29 C30 DOUB Y N 66  
UIF C30 C31 SING Y N 67  
UIF C31 C32 DOUB Y N 68  
UIF C32 C33 SING Y N 69  
UIF C33 C28 DOUB Y N 70  
UIF O6  C34 SING N N 71  
UIF C34 O8  DOUB N N 72  
UIF C34 C36 SING N N 73  
UIF C36 C37 SING Y N 74  
UIF C37 C38 DOUB Y N 75  
UIF C38 C39 SING Y N 76  
UIF C39 C40 DOUB Y N 77  
UIF C40 C41 SING Y N 78  
UIF C41 C36 DOUB Y N 79  
UIF N1  C27 SING N N 80  
UIF C20 H1  SING N N 81  
UIF C21 H2  SING N N 82  
UIF C21 H3  SING N N 83  
UIF C22 H21 SING N N 84  
UIF C24 H22 SING N N 85  
UIF C25 H23 SING N N 86  
UIF C26 H24 SING N N 87  
UIF C26 H25 SING N N 88  
UIF C26 H26 SING N N 89  
UIF C29 H27 SING N N 90  
UIF C30 H28 SING N N 91  
UIF C31 H29 SING N N 92  
UIF C32 H30 SING N N 93  
UIF C33 H31 SING N N 94  
UIF C37 H32 SING N N 95  
UIF C38 H33 SING N N 96  
UIF C39 H34 SING N N 97  
UIF C40 H35 SING N N 98  
UIF C41 H36 SING N N 99  
UIF C27 H37 SING N N 100 
UIF C27 H38 SING N N 101 
UIF C27 H39 SING N N 102 
# 
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 
UIF SMILES           ACDLabs              12.01 "O=C(OC1OC(C)CC(C1OC(=O)c1ccccc1)N(C)CC(=O)NCC1CN(c2ccc(c3ccc(nc3)c3nn(C)nn3)c(F)c2)C(=O)O1)c1ccccc1"                                                                                                                                                                                            
UIF InChI            InChI                1.06  "InChI=1S/C40H39FN8O8/c1-24-18-33(35(56-37(51)25-10-6-4-7-11-25)39(54-24)57-38(52)26-12-8-5-9-13-26)47(2)23-34(50)43-21-29-22-49(40(53)55-29)28-15-16-30(31(41)19-28)27-14-17-32(42-20-27)36-44-46-48(3)45-36/h4-17,19-20,24,29,33,35,39H,18,21-23H2,1-3H3,(H,43,50)/t24?,29-,33?,35?,39?/m0/s1" 
UIF InChIKey         InChI                1.06  JILVZTUUGIPBMT-XQRKQDBVSA-N                                                                                                                                                                                                                                                                      
UIF SMILES_CANONICAL CACTVS               3.385 "CC1CC(C(OC(=O)c2ccccc2)C(O1)OC(=O)c3ccccc3)N(C)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7"                                                                                                                                                                                      
UIF SMILES           CACTVS               3.385 "CC1CC(C(OC(=O)c2ccccc2)C(O1)OC(=O)c3ccccc3)N(C)CC(=O)NC[CH]4CN(C(=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7"                                                                                                                                                                                       
UIF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C[C@H]([C@@H]([C@@H](O1)OC(=O)c2ccccc2)OC(=O)c3ccccc3)N(C)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(nc6)c7nnn(n7)C"                                                                                                                                                                   
UIF SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CC(C(C(O1)OC(=O)c2ccccc2)OC(=O)c3ccccc3)N(C)CC(=O)NCC4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(nc6)c7nnn(n7)C"                                                                                                                                                                                          
# 
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 
UIF "SYSTEMATIC NAME" ACDLabs              12.01 "2-(benzoyloxy)-4-{[2-({[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}amino)-2-oxoethyl](methyl)amino}-6-methyloxan-3-yl benzoate (non-preferred name)"                                   
UIF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{S},3~{S},4~{R},6~{R})-4-[[2-[[(5~{S})-3-[3-fluoranyl-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methylamino]-2-oxidanylidene-ethyl]-methyl-amino]-6-methyl-2-(phenylcarbonyloxy)oxan-3-yl] benzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UIF "Create component" 2022-08-18 RCSB 
UIF "Initial release"  2023-06-28 RCSB 
# 
