data_F9H
# 
_chem_comp.id                                    F9H 
_chem_comp.name                                  "(3S)-3-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-N-(1H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H20 F3 N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-12-14 
_chem_comp.pdbx_modified_date                    2022-07-01 
_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                        515.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F9H 
_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        7T60 
_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 
F9H O01 O1  O 0 1 N N N -34.970 8.726  48.438 -2.544 -1.565 -2.007 O01 F9H 1  
F9H C02 C1  C 0 1 N N N -34.318 7.773  48.780 -2.023 -0.846 -1.176 C02 F9H 2  
F9H C03 C2  C 0 1 Y N N -33.089 7.459  47.975 -2.855 0.068  -0.365 C03 F9H 3  
F9H C04 C3  C 0 1 Y N N -32.171 8.362  47.504 -2.252 1.013  0.466  C04 F9H 4  
F9H C05 C4  C 0 1 Y N N -31.235 7.945  46.581 -3.034 1.864  1.220  C05 F9H 5  
F9H C06 C5  C 0 1 Y N N -31.206 6.656  46.059 -4.414 1.781  1.153  C06 F9H 6  
F9H C07 C6  C 0 1 Y N N -32.176 5.761  46.440 -5.018 0.847  0.332  C07 F9H 7  
F9H C08 C7  C 0 1 N N N -32.111 4.355  45.824 -6.521 0.764  0.266  C08 F9H 8  
F9H F09 F1  F 0 1 N N N -31.128 3.603  46.374 -6.944 1.001  -1.047 F09 F9H 9  
F9H F10 F2  F 0 1 N N N -31.928 4.499  44.489 -6.936 -0.511 0.666  F10 F9H 10 
F9H F11 F3  F 0 1 N N N -33.229 3.643  46.019 -7.079 1.724  1.116  F11 F9H 11 
F9H C12 C8  C 0 1 Y N N -33.150 6.167  47.346 -4.247 -0.006 -0.432 C12 F9H 12 
F9H N13 N1  N 0 1 N N N -34.897 6.859  49.740 -0.689 -0.885 -0.991 N13 F9H 13 
F9H C14 C9  C 0 1 Y N N -36.312 6.919  50.206 0.180  -1.783 -1.617 C14 F9H 14 
F9H C15 C10 C 0 1 Y N N -36.628 5.709  50.835 1.494  -1.578 -1.227 C15 F9H 15 
F9H C16 C11 C 0 1 Y N N -37.925 5.443  51.300 2.507  -2.367 -1.736 C16 F9H 16 
F9H C17 C12 C 0 1 Y N N -38.957 6.307  50.908 2.218  -3.370 -2.643 C17 F9H 17 
F9H C18 C13 C 0 1 Y N N -38.698 7.454  50.156 0.910  -3.582 -3.039 C18 F9H 18 
F9H C19 C14 C 0 1 Y N N -37.401 7.721  49.751 -0.105 -2.798 -2.533 C19 F9H 19 
F9H C20 C15 C 0 1 N N S -35.298 5.122  51.066 1.530  -0.433 -0.240 C20 F9H 20 
F9H C21 C16 C 0 1 N N N -35.564 3.804  50.289 2.372  0.696  -0.776 C21 F9H 21 
F9H N22 N2  N 0 1 N N N -36.294 2.697  50.955 2.943  1.573  0.073  N22 F9H 22 
F9H C23 C17 C 0 1 Y N N -36.666 1.526  50.194 3.719  2.614  -0.421 C23 F9H 23 
F9H N24 N3  N 0 1 Y N N -36.677 0.202  50.538 3.987  2.868  -1.722 N24 F9H 24 
F9H N25 N4  N 0 1 Y N N -37.165 -0.525 49.472 4.803  4.013  -1.714 N25 F9H 25 
F9H N26 N5  N 0 1 Y N N -37.448 0.344  48.490 4.962  4.349  -0.479 N26 F9H 26 
F9H N27 N6  N 0 1 Y N N -37.173 1.626  48.939 4.326  3.538  0.288  N27 F9H 27 
F9H O28 O2  O 0 1 N N N -35.199 3.729  49.097 2.536  0.816  -1.972 O28 F9H 28 
F9H N29 N7  N 0 1 N N N -34.967 4.776  52.352 2.049  -0.887 1.052  N29 F9H 29 
F9H C30 C18 C 0 1 N N N -35.565 5.397  53.467 1.282  -0.955 2.306  C30 F9H 30 
F9H C31 C19 C 0 1 N N N -34.816 4.917  54.656 2.300  -1.494 3.329  C31 F9H 31 
F9H C32 C20 C 0 1 N N N -34.389 6.105  55.566 2.519  -0.479 4.453  C32 F9H 32 
F9H C33 C21 C 0 1 N N N -35.654 3.919  55.483 1.828  -2.832 3.901  C33 F9H 33 
F9H O34 O3  O 0 1 N N N -33.700 4.161  54.155 3.520  -1.671 2.553  O34 F9H 34 
F9H C35 C22 C 0 1 N N N -33.796 3.983  52.744 3.297  -1.315 1.283  C35 F9H 35 
F9H O36 O4  O 0 1 N N N -33.040 3.414  52.014 4.150  -1.370 0.420  O36 F9H 36 
F9H C37 C23 C 0 1 N N N -34.279 5.643  50.198 0.064  0.011  -0.109 C37 F9H 37 
F9H H1  H1  H 0 1 N N N -32.181 9.385  47.851 -1.175 1.079  0.520  H1  F9H 38 
F9H H2  H2  H 0 1 N N N -30.490 8.652  46.248 -2.568 2.595  1.864  H2  F9H 39 
F9H H3  H3  H 0 1 N N N -30.432 6.363  45.365 -5.021 2.446  1.750  H3  F9H 40 
F9H H4  H4  H 0 1 N N N -33.966 5.500  47.581 -4.720 -0.735 -1.074 H4  F9H 41 
F9H H5  H5  H 0 1 N N N -38.122 4.597  51.941 3.528  -2.200 -1.426 H5  F9H 42 
F9H H6  H6  H 0 1 N N N -39.974 6.080  51.194 3.011  -3.986 -3.041 H6  F9H 43 
F9H H7  H7  H 0 1 N N N -39.501 8.126  49.893 0.682  -4.366 -3.747 H7  F9H 44 
F9H H8  H8  H 0 1 N N N -37.211 8.547  49.082 -1.124 -2.969 -2.847 H8  F9H 45 
F9H H9  H9  H 0 1 N N N -36.527 2.761  51.925 2.811  1.478  1.030  H9  F9H 46 
F9H H10 H10 H 0 1 N N N -36.381 -0.176 51.415 3.681  2.369  -2.495 H10 F9H 47 
F9H H11 H11 H 0 1 N N N -35.487 6.491  53.382 0.936  0.037  2.596  H11 F9H 48 
F9H H12 H12 H 0 1 N N N -36.624 5.110  53.541 0.442  -1.641 2.204  H12 F9H 49 
F9H H13 H13 H 0 1 N N N -33.837 5.721  56.437 1.573  -0.289 4.961  H13 F9H 50 
F9H H14 H14 H 0 1 N N N -33.744 6.790  54.996 3.241  -0.877 5.167  H14 F9H 51 
F9H H15 H15 H 0 1 N N N -35.284 6.645  55.908 2.899  0.452  4.033  H15 F9H 52 
F9H H16 H16 H 0 1 N N N -35.072 3.584  56.354 1.722  -3.555 3.093  H16 F9H 53 
F9H H17 H17 H 0 1 N N N -36.576 4.411  55.826 2.560  -3.197 4.622  H17 F9H 54 
F9H H18 H18 H 0 1 N N N -35.912 3.051  54.858 0.866  -2.697 4.396  H18 F9H 55 
F9H H19 H19 H 0 1 N N N -34.071 4.957  49.363 -0.051 1.045  -0.434 H19 F9H 56 
F9H H20 H20 H 0 1 N N N -33.347 5.846  50.746 -0.273 -0.102 0.921  H20 F9H 57 
# 
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 
F9H F10 C08 SING N N 1  
F9H C08 F11 SING N N 2  
F9H C08 F09 SING N N 3  
F9H C08 C07 SING N N 4  
F9H C06 C07 DOUB Y N 5  
F9H C06 C05 SING Y N 6  
F9H C07 C12 SING Y N 7  
F9H C05 C04 DOUB Y N 8  
F9H C12 C03 DOUB Y N 9  
F9H C04 C03 SING Y N 10 
F9H C03 C02 SING N N 11 
F9H O01 C02 DOUB N N 12 
F9H N26 N27 SING Y N 13 
F9H N26 N25 DOUB Y N 14 
F9H C02 N13 SING N N 15 
F9H N27 C23 DOUB Y N 16 
F9H O28 C21 DOUB N N 17 
F9H N25 N24 SING Y N 18 
F9H N13 C37 SING N N 19 
F9H N13 C14 SING N N 20 
F9H C19 C18 DOUB Y N 21 
F9H C19 C14 SING Y N 22 
F9H C18 C17 SING Y N 23 
F9H C23 N24 SING Y N 24 
F9H C23 N22 SING N N 25 
F9H C37 C20 SING N N 26 
F9H C14 C15 DOUB Y N 27 
F9H C21 N22 SING N N 28 
F9H C21 C20 SING N N 29 
F9H C15 C20 SING N N 30 
F9H C15 C16 SING Y N 31 
F9H C17 C16 DOUB Y N 32 
F9H C20 N29 SING N N 33 
F9H O36 C35 DOUB N N 34 
F9H N29 C35 SING N N 35 
F9H N29 C30 SING N N 36 
F9H C35 O34 SING N N 37 
F9H C30 C31 SING N N 38 
F9H O34 C31 SING N N 39 
F9H C31 C33 SING N N 40 
F9H C31 C32 SING N N 41 
F9H C04 H1  SING N N 42 
F9H C05 H2  SING N N 43 
F9H C06 H3  SING N N 44 
F9H C12 H4  SING N N 45 
F9H C16 H5  SING N N 46 
F9H C17 H6  SING N N 47 
F9H C18 H7  SING N N 48 
F9H C19 H8  SING N N 49 
F9H N22 H9  SING N N 50 
F9H N24 H10 SING N N 51 
F9H C30 H11 SING N N 52 
F9H C30 H12 SING N N 53 
F9H C32 H13 SING N N 54 
F9H C32 H14 SING N N 55 
F9H C32 H15 SING N N 56 
F9H C33 H16 SING N N 57 
F9H C33 H17 SING N N 58 
F9H C33 H18 SING N N 59 
F9H C37 H19 SING N N 60 
F9H C37 H20 SING N N 61 
# 
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 
F9H SMILES           ACDLabs              12.01 "CC1(C)CN(C(=O)O1)C1(CN(C(=O)c2cccc(c2)C(F)(F)F)c2ccccc21)C(=O)Nc1nnn[NH]1"                                                                                                                          
F9H InChI            InChI                1.03  "InChI=1S/C23H20F3N7O4/c1-21(2)11-33(20(36)37-21)22(18(35)27-19-28-30-31-29-19)12-32(16-9-4-3-8-15(16)22)17(34)13-6-5-7-14(10-13)23(24,25)26/h3-10H,11-12H2,1-2H3,(H2,27,28,29,30,31,35)/t22-/m1/s1" 
F9H InChIKey         InChI                1.03  CIOWYUCMYWZPAD-JOCHJYFZSA-N                                                                                                                                                                          
F9H SMILES_CANONICAL CACTVS               3.385 "CC1(C)CN(C(=O)O1)[C@@]2(CN(C(=O)c3cccc(c3)C(F)(F)F)c4ccccc24)C(=O)Nc5[nH]nnn5"                                                                                                                      
F9H SMILES           CACTVS               3.385 "CC1(C)CN(C(=O)O1)[C]2(CN(C(=O)c3cccc(c3)C(F)(F)F)c4ccccc24)C(=O)Nc5[nH]nnn5"                                                                                                                        
F9H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CN(C(=O)O1)[C@@]2(CN(c3c2cccc3)C(=O)c4cccc(c4)C(F)(F)F)C(=O)Nc5[nH]nnn5)C"                                                                                                                      
F9H SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CN(C(=O)O1)C2(CN(c3c2cccc3)C(=O)c4cccc(c4)C(F)(F)F)C(=O)Nc5[nH]nnn5)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 
F9H "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-3-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-N-(1H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indole-3-carboxamide"                          
F9H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-3-(5,5-dimethyl-2-oxidanylidene-1,3-oxazolidin-3-yl)-~{N}-(1~{H}-1,2,3,4-tetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]carbonyl-2~{H}-indole-3-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 
F9H "Create component" 2021-12-14 RCSB 
F9H "Initial release"  2022-07-06 RCSB 
# 
