data_A1A8U
# 
_chem_comp.id                                    A1A8U 
_chem_comp.name                                  "(2aS,4aR,10bS,11S,12R)-4a-(2,2-difluoroethyl)-16-hydroxy-2-methyl-2,2a,3,4,4a,5,6,10b-octahydrobenzo[h]pyrido[1',2':1,6][1,2,4]triazino[2,3-a]quinoline-1,15-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 F2 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-20 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        415.433 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A8U 
_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        9DOJ 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1A8U N1  N1  N 0 1 N N N N N N 10.108 16.192 0.630  -0.364 0.411  1.074  N1  A1A8U 1  
A1A8U C4  C1  C 0 1 N N R N N N 10.680 14.169 -0.738 1.952  0.562  0.266  C4  A1A8U 2  
A1A8U C5  C2  C 0 1 N N N N N N 11.124 13.720 -2.151 2.829  0.302  -0.960 C5  A1A8U 3  
A1A8U C6  C3  C 0 1 N N N N N N 11.529 12.295 -2.297 4.269  0.722  -0.655 C6  A1A8U 4  
A1A8U C7  C4  C 0 1 N N N N N N 9.341  13.536 -0.337 2.484  -0.252 1.447  C7  A1A8U 5  
A1A8U C8  C5  C 0 1 N N N N N N 8.203  13.812 -1.304 2.730  -1.683 0.970  C8  A1A8U 6  
A1A8U C10 C6  C 0 1 Y N N N N N 7.105  15.665 -2.563 1.459  -3.587 0.024  C10 A1A8U 7  
A1A8U C13 C7  C 0 1 Y N N N N N 9.318  17.289 -2.332 -0.539 -1.958 -0.943 C13 A1A8U 8  
A1A8U C15 C8  C 0 1 N N S N N N 10.439 15.690 -0.767 0.534  0.093  -0.048 C15 A1A8U 9  
A1A8U C17 C9  C 0 1 N N N N N N 8.055  19.117 0.494  -3.322 -1.657 1.065  C17 A1A8U 10 
A1A8U C20 C10 C 0 1 N N N N N N 10.834 18.469 0.458  -2.418 0.728  -0.040 C20 A1A8U 11 
A1A8U C21 C11 C 0 1 N N N N N N 12.203 18.074 0.640  -1.862 1.990  -0.577 C21 A1A8U 12 
A1A8U O2  O1  O 0 1 N N N N N N 13.165 18.835 0.538  -2.305 2.503  -1.587 O2  A1A8U 13 
A1A8U N   N2  N 0 1 N N N N N N 12.371 16.830 1.168  -0.830 2.549  0.114  N   A1A8U 14 
A1A8U C   C12 C 0 1 N N N N N N 13.691 16.457 1.639  -0.180 3.781  -0.341 C   A1A8U 15 
A1A8U C19 C13 C 0 1 N N N N N N 10.461 19.825 0.264  -3.680 0.328  -0.364 C19 A1A8U 16 
A1A8U O1  O2  O 0 1 N N N N N N 11.303 20.829 0.051  -4.456 1.072  -1.191 O1  A1A8U 17 
A1A8U C18 C14 C 0 1 N N N N N N 8.996  20.186 0.332  -4.179 -0.933 0.208  C18 A1A8U 18 
A1A8U O   O3  O 0 1 N N N N N N 8.580  21.379 0.173  -5.300 -1.342 -0.053 O   A1A8U 19 
A1A8U C16 C15 C 0 1 N N N N N N 8.481  17.836 0.647  -2.082 -1.183 1.329  C16 A1A8U 20 
A1A8U N2  N3  N 0 1 N N N N N N 9.793  17.587 0.640  -1.635 -0.035 0.795  N2  A1A8U 21 
A1A8U C1  C16 C 0 1 N N S N N N 11.238 16.002 1.513  -0.399 1.859  1.340  C1  A1A8U 22 
A1A8U F1  F1  F 0 1 N N N N N N 10.437 11.488 -2.249 4.790  -0.097 0.353  F1  A1A8U 23 
A1A8U F   F2  F 0 1 N N N N N N 12.113 12.088 -3.511 5.047  0.592  -1.810 F   A1A8U 24 
A1A8U C3  C17 C 0 1 N N N N N N 11.791 13.874 0.301  1.970  2.052  0.590  C3  A1A8U 25 
A1A8U C2  C18 C 0 1 N N N N N N 11.543 14.518 1.649  0.996  2.340  1.736  C2  A1A8U 26 
A1A8U C14 C19 C 0 1 Y N N N N N 9.303  16.058 -1.696 0.528  -1.403 -0.250 C14 A1A8U 27 
A1A8U C9  C20 C 0 1 Y N N N N N 8.192  15.226 -1.838 1.531  -2.215 0.230  C9  A1A8U 28 
A1A8U C12 C21 C 0 1 Y N N N N N 8.224  17.709 -3.089 -0.606 -3.320 -1.151 C12 A1A8U 29 
A1A8U C11 C22 C 0 1 Y N N N N N 7.100  16.933 -3.144 0.397  -4.138 -0.664 C11 A1A8U 30 
A1A8U H1  H1  H 0 1 N N N N N N 11.981 14.343 -2.446 2.805  -0.759 -1.207 H1  A1A8U 31 
A1A8U H2  H2  H 0 1 N N N N N N 10.285 13.901 -2.839 2.454  0.880  -1.804 H2  A1A8U 32 
A1A8U H3  H3  H 0 1 N N N N N N 12.229 12.044 -1.487 4.282  1.760  -0.322 H3  A1A8U 33 
A1A8U H4  H4  H 0 1 N N N N N N 9.057  13.929 0.650  3.418  0.183  1.802  H4  A1A8U 34 
A1A8U H5  H5  H 0 1 N N N N N N 9.481  12.447 -0.272 1.750  -0.254 2.253  H5  A1A8U 35 
A1A8U H6  H6  H 0 1 N N N N N N 7.252  13.630 -0.783 3.595  -1.696 0.308  H6  A1A8U 36 
A1A8U H7  H7  H 0 1 N N N N N N 8.294  13.120 -2.154 2.930  -2.319 1.833  H7  A1A8U 37 
A1A8U H8  H8  H 0 1 N N N N N N 6.247  15.020 -2.683 2.240  -4.228 0.405  H8  A1A8U 38 
A1A8U H9  H9  H 0 1 N N N N N N 10.184 17.928 -2.241 -1.322 -1.318 -1.322 H9  A1A8U 39 
A1A8U H10 H10 H 0 1 N N N N N N 11.358 16.184 -1.114 0.178  0.588  -0.951 H10 A1A8U 40 
A1A8U H11 H11 H 0 1 N N N N N N 6.997  19.332 0.494  -3.655 -2.584 1.508  H11 A1A8U 41 
A1A8U H12 H12 H 0 1 N N N N N N 13.664 15.431 2.034  -0.931 4.560  -0.473 H12 A1A8U 42 
A1A8U H13 H13 H 0 1 N N N N N N 14.406 16.510 0.805  0.551  4.102  0.401  H13 A1A8U 43 
A1A8U H14 H14 H 0 1 N N N N N N 14.005 17.148 2.436  0.322  3.597  -1.291 H14 A1A8U 44 
A1A8U H15 H15 H 0 1 N N N N N N 12.196 20.518 0.138  -5.332 0.696  -1.353 H15 A1A8U 45 
A1A8U H16 H16 H 0 1 N N N N N N 7.770  17.032 0.772  -1.435 -1.743 1.988  H16 A1A8U 46 
A1A8U H17 H17 H 0 1 N N N N N N 10.909 16.327 2.511  -1.106 2.065  2.144  H17 A1A8U 47 
A1A8U H18 H18 H 0 1 N N N N N N 11.856 12.785 0.442  2.977  2.346  0.887  H18 A1A8U 48 
A1A8U H19 H19 H 0 1 N N N N N N 12.746 14.250 -0.094 1.672  2.619  -0.291 H19 A1A8U 49 
A1A8U H20 H20 H 0 1 N N N N N N 10.688 14.021 2.130  0.970  3.412  1.930  H20 A1A8U 50 
A1A8U H21 H21 H 0 1 N N N N N N 12.439 14.394 2.274  1.323  1.814  2.633  H21 A1A8U 51 
A1A8U H22 H22 H 0 1 N N N N N N 8.265  18.643 -3.629 -1.438 -3.746 -1.692 H22 A1A8U 52 
A1A8U H23 H23 H 0 1 N N N N N N 6.211  17.300 -3.636 0.349  -5.205 -0.820 H23 A1A8U 53 
# 
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 
A1A8U F   C6  SING N N 1  
A1A8U C11 C12 DOUB Y N 2  
A1A8U C11 C10 SING Y N 3  
A1A8U C12 C13 SING Y N 4  
A1A8U C10 C9  DOUB Y N 5  
A1A8U C13 C14 DOUB Y N 6  
A1A8U C6  F1  SING N N 7  
A1A8U C6  C5  SING N N 8  
A1A8U C5  C4  SING N N 9  
A1A8U C9  C14 SING Y N 10 
A1A8U C9  C8  SING N N 11 
A1A8U C14 C15 SING N N 12 
A1A8U C8  C7  SING N N 13 
A1A8U C15 C4  SING N N 14 
A1A8U C15 N1  SING N N 15 
A1A8U C4  C7  SING N N 16 
A1A8U C4  C3  SING N N 17 
A1A8U O1  C19 SING N N 18 
A1A8U O   C18 DOUB N N 19 
A1A8U C19 C18 SING N N 20 
A1A8U C19 C20 DOUB N N 21 
A1A8U C3  C2  SING N N 22 
A1A8U C18 C17 SING N N 23 
A1A8U C20 N2  SING N N 24 
A1A8U C20 C21 SING N N 25 
A1A8U C17 C16 DOUB N N 26 
A1A8U O2  C21 DOUB N N 27 
A1A8U N1  N2  SING N N 28 
A1A8U N1  C1  SING N N 29 
A1A8U N2  C16 SING N N 30 
A1A8U C21 N   SING N N 31 
A1A8U N   C1  SING N N 32 
A1A8U N   C   SING N N 33 
A1A8U C1  C2  SING N N 34 
A1A8U C5  H1  SING N N 35 
A1A8U C5  H2  SING N N 36 
A1A8U C6  H3  SING N N 37 
A1A8U C7  H4  SING N N 38 
A1A8U C7  H5  SING N N 39 
A1A8U C8  H6  SING N N 40 
A1A8U C8  H7  SING N N 41 
A1A8U C10 H8  SING N N 42 
A1A8U C13 H9  SING N N 43 
A1A8U C15 H10 SING N N 44 
A1A8U C17 H11 SING N N 45 
A1A8U C   H12 SING N N 46 
A1A8U C   H13 SING N N 47 
A1A8U C   H14 SING N N 48 
A1A8U O1  H15 SING N N 49 
A1A8U C16 H16 SING N N 50 
A1A8U C1  H17 SING N N 51 
A1A8U C3  H18 SING N N 52 
A1A8U C3  H19 SING N N 53 
A1A8U C2  H20 SING N N 54 
A1A8U C2  H21 SING N N 55 
A1A8U C12 H22 SING N N 56 
A1A8U C11 H23 SING N N 57 
# 
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 
A1A8U SMILES           ACDLabs              14.52 "FC(F)CC12CCc3ccccc3C2N2N3C=CC(=O)C(O)=C3C(=O)N(C)C2CC1"                                                                                                                             
A1A8U InChI            InChI                1.06  "InChI=1S/C22H23F2N3O3/c1-25-17-7-10-22(12-16(23)24)9-6-13-4-2-3-5-14(13)20(22)27(17)26-11-8-15(28)19(29)18(26)21(25)30/h2-5,8,11,16-17,20,29H,6-7,9-10,12H2,1H3/t17-,20+,22+/m0/s1" 
A1A8U InChIKey         InChI                1.06  LMCZKNOBXDZFOL-UCNVEGJOSA-N                                                                                                                                                          
A1A8U SMILES_CANONICAL CACTVS               3.385 "CN1[C@@H]2CC[C@]3(CCc4ccccc4[C@H]3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F"                                                                                                                   
A1A8U SMILES           CACTVS               3.385 "CN1[CH]2CC[C]3(CCc4ccccc4[CH]3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F"                                                                                                                       
A1A8U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1[C@@H]2CC[C@]3(CCc4ccccc4[C@H]3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F"                                                                                                                   
A1A8U SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C2CCC3(CCc4ccccc4C3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1A8U 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   14.52 
_pdbx_chem_comp_identifier.identifier        "(2aS,4aR,10bS,11S,12R)-4a-(2,2-difluoroethyl)-16-hydroxy-2-methyl-2,2a,3,4,4a,5,6,10b-octahydrobenzo[h]pyrido[1',2':1,6][1,2,4]triazino[2,3-a]quinoline-1,15-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A8U "Create component" 2024-09-20 RCSB 
A1A8U "Initial release"  2025-01-29 RCSB 
# 
