data_A1A4P
# 
_chem_comp.id                                    A1A4P 
_chem_comp.name                                  "(3P,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)quinolin-4(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H25 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                        436.479 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4P 
_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        9DHG 
_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 
A1A4P C1  C1  C 0 1 N N N N N N -0.825  40.066 -1.124 6.552  1.964  1.136  C1  A1A4P 1  
A1A4P C2  C2  C 0 1 N N N N N N -2.300  40.332 -1.486 6.340  0.455  1.273  C2  A1A4P 2  
A1A4P C4  C3  C 0 1 N N N N N N -3.643  38.243 -1.223 3.885  0.016  1.036  C4  A1A4P 3  
A1A4P C8  C4  C 0 1 N N N N N N -2.955  38.643 -3.277 5.090  -0.324 -0.781 C8  A1A4P 4  
A1A4P C11 C5  C 0 1 Y N N N N N -4.810  36.109 -1.847 1.684  -0.564 0.126  C11 A1A4P 5  
A1A4P C12 C6  C 0 1 Y N N N N N -5.807  35.802 -2.776 0.841  0.518  -0.063 C12 A1A4P 6  
A1A4P C15 C7  C 0 1 Y N N N N N -5.326  34.124 -0.618 -0.188 -2.022 0.475  C15 A1A4P 7  
A1A4P C16 C8  C 0 1 Y N N N N N -4.580  35.223 -0.798 1.164  -1.832 0.396  C16 A1A4P 8  
A1A4P C18 C9  C 0 1 N N N N N N -7.100  32.565 -1.284 -2.513 -1.104 0.354  C18 A1A4P 9  
A1A4P C21 C10 C 0 1 N N N N N N -8.427  33.272 -3.178 -2.723 1.215  -0.376 C21 A1A4P 10 
A1A4P N22 N1  N 0 1 N N N N N N -7.659  34.357 -3.470 -1.399 1.400  -0.165 N22 A1A4P 11 
A1A4P C23 C11 C 0 1 N N N N N N -8.033  35.331 -4.551 -0.868 2.765  -0.125 C23 A1A4P 12 
A1A4P C24 C12 C 0 1 N N N N N N -7.282  34.903 -5.773 -1.018 3.411  -1.504 C24 A1A4P 13 
A1A4P C27 C13 C 0 1 Y N N N N N -9.448  30.447 -3.179 -5.278 -0.263 -1.667 C27 A1A4P 14 
A1A4P C30 C14 C 0 1 Y N N N N N -10.962 30.169 -0.840 -7.015 -0.365 0.492  C30 A1A4P 15 
A1A4P C31 C15 C 0 1 Y N N N N N -10.006 31.155 -0.909 -5.662 -0.206 0.713  C31 A1A4P 16 
A1A4P C32 C16 C 0 1 N N N N N N -9.838  32.055 0.280  -5.135 -0.089 2.120  C32 A1A4P 17 
A1A4P N3  N2  N 0 1 N N N N N N -2.940  39.129 -1.986 5.136  0.062  0.537  N3  A1A4P 18 
A1A4P O5  O1  O 0 1 N N N N N N -3.907  38.315 -0.014 3.553  0.294  2.175  O5  A1A4P 19 
A1A4P N6  N3  N 0 1 N N N N N N -4.038  37.229 -2.081 3.068  -0.387 0.041  N6  A1A4P 20 
A1A4P N7  N4  N 0 1 N N N N N N -3.596  37.543 -3.371 3.864  -0.595 -1.094 N7  A1A4P 21 
A1A4P C9  C17 C 0 1 N N N N N N -2.356  39.339 -4.471 6.273  -0.412 -1.711 C9  A1A4P 22 
A1A4P O10 O2  O 0 1 N N N N N N -0.970  39.447 -4.398 5.834  -0.848 -2.999 O10 A1A4P 23 
A1A4P C13 C18 C 0 1 Y N N N N N -6.567  34.646 -2.629 -0.535 0.341  0.015  C13 A1A4P 24 
A1A4P C14 C19 C 0 1 Y N N N N N -6.320  33.777 -1.550 -1.051 -0.942 0.284  C14 A1A4P 25 
A1A4P F17 F1  F 0 1 N N N N N N -3.582  35.499 0.080  2.001  -2.876 0.580  F17 A1A4P 26 
A1A4P O19 O3  O 0 1 N N N N N N -6.854  31.780 -0.381 -3.023 -2.119 0.798  O19 A1A4P 27 
A1A4P C20 C20 C 0 1 N N N N N N -8.253  32.370 -2.170 -3.329 0.016  -0.137 C20 A1A4P 28 
A1A4P C25 C21 C 0 1 N N N N N N -9.505  35.494 -4.777 -1.644 3.584  0.908  C25 A1A4P 29 
A1A4P C26 C22 C 0 1 Y N N N N N -9.253  31.288 -2.079 -4.783 -0.154 -0.368 C26 A1A4P 30 
A1A4P C28 C23 C 0 1 Y N N N N N -10.438 29.467 -3.086 -6.632 -0.422 -1.876 C28 A1A4P 31 
A1A4P C29 C24 C 0 1 Y N N N N N -11.202 29.350 -1.936 -7.500 -0.473 -0.799 C29 A1A4P 32 
A1A4P H1  H1  H 0 1 N N N N N N -0.366  40.993 -0.749 5.688  2.491  1.543  H1  A1A4P 33 
A1A4P H2  H2  H 0 1 N N N N N N -0.773  39.290 -0.346 7.447  2.257  1.684  H2  A1A4P 34 
A1A4P H3  H3  H 0 1 N N N N N N -0.284  39.725 -2.019 6.670  2.220  0.083  H3  A1A4P 35 
A1A4P H4  H4  H 0 1 N N N N N N -2.345  41.111 -2.261 7.203  -0.071 0.866  H4  A1A4P 36 
A1A4P H5  H5  H 0 1 N N N N N N -2.834  40.676 -0.588 6.222  0.199  2.326  H5  A1A4P 37 
A1A4P H6  H6  H 0 1 N N N N N N -5.988  36.464 -3.610 1.251  1.496  -0.270 H6  A1A4P 38 
A1A4P H7  H7  H 0 1 N N N N N N -5.162  33.501 0.249  -0.586 -3.004 0.683  H7  A1A4P 39 
A1A4P H8  H8  H 0 1 N N N N N N -9.277  33.105 -3.823 -3.317 2.039  -0.744 H8  A1A4P 40 
A1A4P H9  H9  H 0 1 N N N N N N -7.638  36.314 -4.253 0.186  2.738  0.150  H9  A1A4P 41 
A1A4P H10 H10 H 0 1 N N N N N N -6.213  34.805 -5.532 -2.073 3.438  -1.780 H10 A1A4P 42 
A1A4P H11 H11 H 0 1 N N N N N N -7.670  33.934 -6.121 -0.624 4.426  -1.475 H11 A1A4P 43 
A1A4P H12 H12 H 0 1 N N N N N N -7.411  35.656 -6.565 -0.465 2.827  -2.240 H12 A1A4P 44 
A1A4P H13 H13 H 0 1 N N N N N N -8.851  30.552 -4.073 -4.602 -0.219 -2.509 H13 A1A4P 45 
A1A4P H14 H14 H 0 1 N N N N N N -11.528 30.031 0.069  -7.697 -0.405 1.328  H14 A1A4P 46 
A1A4P H15 H15 H 0 1 N N N N N N -10.505 32.924 0.180  -4.895 -1.082 2.501  H15 A1A4P 47 
A1A4P H16 H16 H 0 1 N N N N N N -10.092 31.502 1.197  -4.237 0.528  2.122  H16 A1A4P 48 
A1A4P H17 H17 H 0 1 N N N N N N -8.794  32.398 0.336  -5.893 0.371  2.754  H17 A1A4P 49 
A1A4P H18 H18 H 0 1 N N N N N N -2.783  40.350 -4.538 6.739  0.569  -1.799 H18 A1A4P 50 
A1A4P H19 H19 H 0 1 N N N N N N -2.616  38.770 -5.376 6.996  -1.124 -1.313 H19 A1A4P 51 
A1A4P H20 H20 H 0 1 N N N N N N -0.645  39.892 -5.172 6.544  -0.928 -3.650 H20 A1A4P 52 
A1A4P H21 H21 H 0 1 N N N N N N -9.988  35.808 -3.840 -1.538 3.124  1.891  H21 A1A4P 53 
A1A4P H22 H22 H 0 1 N N N N N N -9.675  36.257 -5.551 -1.250 4.600  0.938  H22 A1A4P 54 
A1A4P H23 H23 H 0 1 N N N N N N -9.933  34.536 -5.107 -2.699 3.612  0.633  H23 A1A4P 55 
A1A4P H24 H24 H 0 1 N N N N N N -10.609 28.796 -3.915 -7.016 -0.506 -2.882 H24 A1A4P 56 
A1A4P H25 H25 H 0 1 N N N N N N -11.992 28.615 -1.891 -8.559 -0.597 -0.967 H25 A1A4P 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 
A1A4P C24 C23 SING N N 1  
A1A4P C25 C23 SING N N 2  
A1A4P C23 N22 SING N N 3  
A1A4P C9  O10 SING N N 4  
A1A4P C9  C8  SING N N 5  
A1A4P N22 C21 SING N N 6  
A1A4P N22 C13 SING N N 7  
A1A4P N7  C8  DOUB N N 8  
A1A4P N7  N6  SING N N 9  
A1A4P C8  N3  SING N N 10 
A1A4P C27 C28 DOUB Y N 11 
A1A4P C27 C26 SING Y N 12 
A1A4P C21 C20 DOUB N N 13 
A1A4P C28 C29 SING Y N 14 
A1A4P C12 C13 DOUB Y N 15 
A1A4P C12 C11 SING Y N 16 
A1A4P C13 C14 SING Y N 17 
A1A4P C20 C26 SING N N 18 
A1A4P C20 C18 SING N N 19 
A1A4P N6  C11 SING N N 20 
A1A4P N6  C4  SING N N 21 
A1A4P C26 C31 DOUB Y N 22 
A1A4P N3  C2  SING N N 23 
A1A4P N3  C4  SING N N 24 
A1A4P C29 C30 DOUB Y N 25 
A1A4P C11 C16 DOUB Y N 26 
A1A4P C14 C18 SING N N 27 
A1A4P C14 C15 DOUB Y N 28 
A1A4P C2  C1  SING N N 29 
A1A4P C18 O19 DOUB N N 30 
A1A4P C4  O5  DOUB N N 31 
A1A4P C31 C30 SING Y N 32 
A1A4P C31 C32 SING N N 33 
A1A4P C16 C15 SING Y N 34 
A1A4P C16 F17 SING N N 35 
A1A4P C1  H1  SING N N 36 
A1A4P C1  H2  SING N N 37 
A1A4P C1  H3  SING N N 38 
A1A4P C2  H4  SING N N 39 
A1A4P C2  H5  SING N N 40 
A1A4P C12 H6  SING N N 41 
A1A4P C15 H7  SING N N 42 
A1A4P C21 H8  SING N N 43 
A1A4P C23 H9  SING N N 44 
A1A4P C24 H10 SING N N 45 
A1A4P C24 H11 SING N N 46 
A1A4P C24 H12 SING N N 47 
A1A4P C27 H13 SING N N 48 
A1A4P C30 H14 SING N N 49 
A1A4P C32 H15 SING N N 50 
A1A4P C32 H16 SING N N 51 
A1A4P C32 H17 SING N N 52 
A1A4P C9  H18 SING N N 53 
A1A4P C9  H19 SING N N 54 
A1A4P O10 H20 SING N N 55 
A1A4P C25 H21 SING N N 56 
A1A4P C25 H22 SING N N 57 
A1A4P C25 H23 SING N N 58 
A1A4P C28 H24 SING N N 59 
A1A4P C29 H25 SING N N 60 
# 
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 
A1A4P SMILES           ACDLabs              14.52 "CC(C)N1C=C(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O"                                                                                         
A1A4P InChI            InChI                1.06  "InChI=1S/C24H25FN4O3/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/h6-12,14,30H,5,13H2,1-4H3" 
A1A4P InChIKey         InChI                1.06  KFGUDADAEJZXDC-UHFFFAOYSA-N                                                                                                                          
A1A4P SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)N(N=C1CO)c2cc3N(C=C(C(=O)c3cc2F)c4ccccc4C)C(C)C"                                                                                           
A1A4P SMILES           CACTVS               3.385 "CCN1C(=O)N(N=C1CO)c2cc3N(C=C(C(=O)c3cc2F)c4ccccc4C)C(C)C"                                                                                           
A1A4P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)C(=CN3C(C)C)c4ccccc4C)CO"                                                                                           
A1A4P 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 
A1A4P "SYSTEMATIC NAME" ACDLabs              14.52 "(3P,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)quinolin-4(1H)-one" 
A1A4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-6-fluoranyl-3-(2-methylphenyl)-1-propan-2-yl-quinolin-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 
A1A4P "Create component" 2024-09-04 RCSB 
A1A4P "Initial release"  2024-10-09 RCSB 
# 
