data_A1A4O
# 
_chem_comp.id                                    A1A4O 
_chem_comp.name                                  "(3S,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)-2,3-dihydroquinolin-4(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H27 F N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-04 
_chem_comp.pdbx_modified_date                    2024-10-04 
_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                        438.495 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4O 
_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        9DHH 
_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 
A1A4O C1  C1  C 0 1 N N N N N N 34.223 -20.787 21.615 6.814  0.265  -2.104 C1  A1A4O 1  
A1A4O C2  C2  C 0 1 N N N N N N 33.730 -22.174 21.999 6.185  -0.898 -1.334 C2  A1A4O 2  
A1A4O C4  C3  C 0 1 N N N N N N 31.238 -22.308 21.740 3.775  -0.331 -0.952 C4  A1A4O 3  
A1A4O C8  C4  C 0 1 N N N N N N 31.938 -21.895 23.808 5.123  0.062  0.750  C8  A1A4O 4  
A1A4O C11 C5  C 0 1 Y N N N N N 28.803 -22.214 22.358 1.677  0.417  0.069  C11 A1A4O 5  
A1A4O C12 C6  C 0 1 Y N N N N N 28.042 -22.898 23.289 0.799  -0.609 0.382  C12 A1A4O 6  
A1A4O C15 C7  C 0 1 Y N N N N N 26.856 -21.683 21.109 -0.146 1.936  -0.249 C15 A1A4O 7  
A1A4O C16 C8  C 0 1 Y N N N N N 28.185 -21.632 21.263 1.198  1.691  -0.242 C16 A1A4O 8  
A1A4O C18 C9  C 0 1 N N N N N N 24.595 -22.319 21.830 -2.493 1.159  0.020  C18 A1A4O 9  
A1A4O C21 C10 C 0 1 N N N N N N 24.522 -23.987 23.702 -2.772 -1.274 0.141  C21 A1A4O 10 
A1A4O N22 N1  N 0 1 N N N N N N 25.835 -23.565 24.129 -1.431 -1.412 0.711  N22 A1A4O 11 
A1A4O C23 C11 C 0 1 N N N N N N 26.487 -24.178 25.342 -0.844 -2.714 0.368  C23 A1A4O 12 
A1A4O C24 C12 C 0 1 N N N N N N 25.714 -23.796 26.570 -1.731 -3.833 0.917  C24 A1A4O 13 
A1A4O C27 C13 C 0 1 Y N N N N N 21.414 -23.280 23.512 -4.991 0.132  -1.340 C27 A1A4O 14 
A1A4O C30 C14 C 0 1 Y N N N N N 20.829 -24.732 21.213 -7.124 0.524  0.375  C30 A1A4O 15 
A1A4O C31 C15 C 0 1 Y N N N N N 22.095 -24.253 21.385 -5.845 0.396  0.882  C31 A1A4O 16 
A1A4O C32 C16 C 0 1 N N N N N N 23.021 -24.636 20.302 -5.613 0.464  2.369  C32 A1A4O 17 
A1A4O N3  N2  N 0 1 N N N N N N 32.349 -22.142 22.490 5.056  -0.405 -0.540 N3  A1A4O 18 
A1A4O O5  O1  O 0 1 N N N N N N 31.194 -22.576 20.526 3.348  -0.665 -2.042 O5  A1A4O 19 
A1A4O N6  N3  N 0 1 N N N N N N 30.169 -22.153 22.593 3.051  0.175  0.069  N6  A1A4O 20 
A1A4O N7  N4  N 0 1 N N N N N N 30.664 -21.895 23.875 3.937  0.412  1.130  N7  A1A4O 21 
A1A4O C9  C17 C 0 1 N N N N N N 32.815 -21.704 25.042 6.374  0.151  1.586  C9  A1A4O 22 
A1A4O O10 O2  O 0 1 N N N N N N 33.656 -20.609 24.890 6.050  0.684  2.872  O10 A1A4O 23 
A1A4O C13 C18 C 0 1 Y N N N N N 26.647 -22.922 23.180 -0.573 -0.377 0.382  C13 A1A4O 24 
A1A4O C14 C19 C 0 1 Y N N N N N 26.056 -22.316 22.029 -1.045 0.905  0.050  C14 A1A4O 25 
A1A4O F17 F1  F 0 1 N N N N N N 28.919 -20.956 20.362 2.066  2.684  -0.534 F17 A1A4O 26 
A1A4O O19 O3  O 0 1 N N N N N N 24.052 -21.702 20.916 -2.951 2.189  -0.427 O19 A1A4O 27 
A1A4O C20 C20 C 0 1 N N S N N N 23.761 -22.967 22.906 -3.383 0.062  0.577  C20 A1A4O 28 
A1A4O C25 C21 C 0 1 N N N N N N 26.439 -25.650 25.243 -0.744 -2.843 -1.154 C25 A1A4O 29 
A1A4O C26 C22 C 0 1 Y N N N N N 22.416 -23.534 22.531 -4.778 0.201  0.024  C26 A1A4O 30 
A1A4O C28 C23 C 0 1 Y N N N N N 20.140 -23.739 23.242 -6.270 0.265  -1.847 C28 A1A4O 31 
A1A4O C29 C24 C 0 1 Y N N N N N 19.882 -24.445 22.115 -7.337 0.461  -0.990 C29 A1A4O 32 
A1A4O H1  H1  H 0 1 N N N N N N 35.260 -20.853 21.253 7.653  -0.102 -2.694 H1  A1A4O 33 
A1A4O H2  H2  H 0 1 N N N N N N 33.582 -20.377 20.820 6.069  0.706  -2.767 H2  A1A4O 34 
A1A4O H3  H3  H 0 1 N N N N N N 34.183 -20.127 22.494 7.166  1.019  -1.400 H3  A1A4O 35 
A1A4O H4  H4  H 0 1 N N N N N N 33.779 -22.827 21.115 5.832  -1.652 -2.037 H4  A1A4O 36 
A1A4O H5  H5  H 0 1 N N N N N N 34.380 -22.577 22.789 6.929  -1.339 -0.671 H5  A1A4O 37 
A1A4O H6  H6  H 0 1 N N N N N N 28.527 -23.416 24.104 1.180  -1.590 0.626  H6  A1A4O 38 
A1A4O H7  H7  H 0 1 N N N N N N 26.404 -21.218 20.245 -0.514 2.923  -0.486 H7  A1A4O 39 
A1A4O H8  H8  H 0 1 N N N N N N 23.933 -24.231 24.598 -2.710 -1.306 -0.946 H8  A1A4O 40 
A1A4O H9  H9  H 0 1 N N N N N N 24.637 -24.888 23.082 -3.401 -2.091 0.493  H9  A1A4O 41 
A1A4O H10 H10 H 0 1 N N N N N N 27.528 -23.831 25.426 0.151  -2.791 0.805  H10 A1A4O 42 
A1A4O H11 H11 H 0 1 N N N N N N 26.188 -24.243 27.456 -2.689 -3.825 0.398  H11 A1A4O 43 
A1A4O H12 H12 H 0 1 N N N N N N 25.705 -22.701 26.672 -1.241 -4.794 0.761  H12 A1A4O 44 
A1A4O H13 H13 H 0 1 N N N N N N 24.681 -24.164 26.482 -1.894 -3.677 1.984  H13 A1A4O 45 
A1A4O H14 H14 H 0 1 N N N N N N 21.641 -22.752 24.426 -4.158 -0.020 -2.010 H14 A1A4O 46 
A1A4O H15 H15 H 0 1 N N N N N N 20.592 -25.340 20.353 -7.958 0.676  1.045  H15 A1A4O 47 
A1A4O H16 H16 H 0 1 N N N N N N 23.012 -23.862 19.520 -5.685 -0.537 2.794  H16 A1A4O 48 
A1A4O H17 H17 H 0 1 N N N N N N 24.039 -24.735 20.708 -4.621 0.872  2.564  H17 A1A4O 49 
A1A4O H18 H18 H 0 1 N N N N N N 22.703 -25.596 19.870 -6.366 1.107  2.825  H18 A1A4O 50 
A1A4O H19 H19 H 0 1 N N N N N N 32.171 -21.544 25.920 6.804  -0.844 1.704  H19 A1A4O 51 
A1A4O H20 H20 H 0 1 N N N N N N 33.424 -22.607 25.194 7.095  0.803  1.094  H20 A1A4O 52 
A1A4O H21 H21 H 0 1 N N N N N N 34.191 -20.510 25.669 6.809  0.770  3.465  H21 A1A4O 53 
A1A4O H22 H22 H 0 1 N N N N N N 23.539 -22.158 23.618 -3.405 0.117  1.665  H22 A1A4O 54 
A1A4O H23 H23 H 0 1 N N N N N N 26.916 -26.093 26.130 -0.112 -2.046 -1.545 H23 A1A4O 55 
A1A4O H24 H24 H 0 1 N N N N N N 25.391 -25.980 25.187 -0.309 -3.810 -1.408 H24 A1A4O 56 
A1A4O H25 H25 H 0 1 N N N N N N 26.974 -25.974 24.338 -1.739 -2.766 -1.591 H25 A1A4O 57 
A1A4O H26 H26 H 0 1 N N N N N N 19.340 -23.533 23.937 -6.436 0.216  -2.913 H26 A1A4O 58 
A1A4O H27 H27 H 0 1 N N N N N N 18.874 -24.790 21.937 -8.337 0.560  -1.386 H27 A1A4O 59 
# 
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 
A1A4O C32 C31 SING N N 1  
A1A4O F17 C16 SING N N 2  
A1A4O O5  C4  DOUB N N 3  
A1A4O O19 C18 DOUB N N 4  
A1A4O C15 C16 DOUB Y N 5  
A1A4O C15 C14 SING Y N 6  
A1A4O C30 C31 DOUB Y N 7  
A1A4O C30 C29 SING Y N 8  
A1A4O C16 C11 SING Y N 9  
A1A4O C31 C26 SING Y N 10 
A1A4O C1  C2  SING N N 11 
A1A4O C4  N3  SING N N 12 
A1A4O C4  N6  SING N N 13 
A1A4O C18 C14 SING N N 14 
A1A4O C18 C20 SING N N 15 
A1A4O C2  N3  SING N N 16 
A1A4O C14 C13 DOUB Y N 17 
A1A4O C29 C28 DOUB Y N 18 
A1A4O C11 N6  SING N N 19 
A1A4O C11 C12 DOUB Y N 20 
A1A4O N3  C8  SING N N 21 
A1A4O C26 C20 SING N N 22 
A1A4O C26 C27 DOUB Y N 23 
A1A4O N6  N7  SING N N 24 
A1A4O C20 C21 SING N N 25 
A1A4O C13 C12 SING Y N 26 
A1A4O C13 N22 SING N N 27 
A1A4O C28 C27 SING Y N 28 
A1A4O C21 N22 SING N N 29 
A1A4O C8  N7  DOUB N N 30 
A1A4O C8  C9  SING N N 31 
A1A4O N22 C23 SING N N 32 
A1A4O O10 C9  SING N N 33 
A1A4O C25 C23 SING N N 34 
A1A4O C23 C24 SING N N 35 
A1A4O C1  H1  SING N N 36 
A1A4O C1  H2  SING N N 37 
A1A4O C1  H3  SING N N 38 
A1A4O C2  H4  SING N N 39 
A1A4O C2  H5  SING N N 40 
A1A4O C12 H6  SING N N 41 
A1A4O C15 H7  SING N N 42 
A1A4O C21 H8  SING N N 43 
A1A4O C21 H9  SING N N 44 
A1A4O C23 H10 SING N N 45 
A1A4O C24 H11 SING N N 46 
A1A4O C24 H12 SING N N 47 
A1A4O C24 H13 SING N N 48 
A1A4O C27 H14 SING N N 49 
A1A4O C30 H15 SING N N 50 
A1A4O C32 H16 SING N N 51 
A1A4O C32 H17 SING N N 52 
A1A4O C32 H18 SING N N 53 
A1A4O C9  H19 SING N N 54 
A1A4O C9  H20 SING N N 55 
A1A4O O10 H21 SING N N 56 
A1A4O C20 H22 SING N N 57 
A1A4O C25 H23 SING N N 58 
A1A4O C25 H24 SING N N 59 
A1A4O C25 H25 SING N N 60 
A1A4O C28 H26 SING N N 61 
A1A4O C29 H27 SING N N 62 
# 
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 
A1A4O SMILES           ACDLabs              14.52 "CC(C)N1CC(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O"                                                                                                           
A1A4O InChI            InChI                1.06  "InChI=1S/C24H27FN4O3/c1-5-27-22(13-30)26-29(24(27)32)21-11-20-17(10-19(21)25)23(31)18(12-28(20)14(2)3)16-9-7-6-8-15(16)4/h6-11,14,18,30H,5,12-13H2,1-4H3/t18-/m1/s1" 
A1A4O InChIKey         InChI                1.06  NFPQVNXNEFSIKP-GOSISDBHSA-N                                                                                                                                           
A1A4O SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)N(N=C1CO)c2cc3N(C[C@@H](C(=O)c3cc2F)c4ccccc4C)C(C)C"                                                                                                        
A1A4O SMILES           CACTVS               3.385 "CCN1C(=O)N(N=C1CO)c2cc3N(C[CH](C(=O)c3cc2F)c4ccccc4C)C(C)C"                                                                                                          
A1A4O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)[C@H](CN3C(C)C)c4ccccc4C)CO"                                                                                                         
A1A4O SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)C(CN3C(C)C)c4ccccc4C)CO"                                                                                                             
# 
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 
A1A4O "SYSTEMATIC NAME" ACDLabs              14.52 "(3S,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)-2,3-dihydroquinolin-4(1H)-one" 
A1A4O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-7-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-6-fluoranyl-3-(2-methylphenyl)-1-propan-2-yl-2,3-dihydroquinolin-4-one"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A4O "Create component" 2024-09-04 RCSB 
A1A4O "Initial release"  2024-10-09 RCSB 
# 
