data_A1A4N
# 
_chem_comp.id                                    A1A4N 
_chem_comp.name                                  "(2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)phthalazin-1(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 F N5 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                        437.467 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4N 
_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        9DHI 
_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 
A1A4N C1  C1  C 0 1 N N N N N N 35.076 19.306 1.123  -6.942 0.872  1.722  C1  A1A4N 1  
A1A4N C2  C2  C 0 1 N N N N N N 36.064 18.196 1.503  -6.267 -0.465 1.408  C2  A1A4N 2  
A1A4N C4  C3  C 0 1 N N N N N N 34.914 15.978 1.250  -3.836 -0.005 1.014  C4  A1A4N 3  
A1A4N C8  C4  C 0 1 N N N N N N 34.969 16.795 3.306  -5.072 -0.207 -0.804 C8  A1A4N 4  
A1A4N C11 C5  C 0 1 Y N N N N N 33.681 13.881 1.907  -1.673 0.414  -0.062 C11 A1A4N 5  
A1A4N C12 C6  C 0 1 Y N N N N N 33.987 12.852 2.788  -0.780 -0.640 0.028  C12 A1A4N 6  
A1A4N C17 C7  C 0 1 N N N N N N 31.818 10.088 1.413  2.493  1.199  -0.034 C17 A1A4N 7  
A1A4N C19 C8  C 0 1 Y N N N N N 32.429 11.410 1.594  1.046  0.959  -0.050 C19 A1A4N 8  
A1A4N C21 C9  C 0 1 Y N N N N N 32.760 13.663 0.879  -1.213 1.731  -0.151 C21 A1A4N 9  
A1A4N C23 C10 C 0 1 Y N N N N N 31.849 7.749  2.111  4.707  0.364  0.078  C23 A1A4N 10 
A1A4N C24 C11 C 0 1 Y N N N N N 31.254 7.168  3.231  5.263  1.223  1.017  C24 A1A4N 11 
A1A4N C27 C12 C 0 1 Y N N N N N 31.665 5.696  0.895  6.889  -0.053 -0.827 C27 A1A4N 12 
A1A4N C30 C13 C 0 1 N N N N N N 34.732 10.564 4.610  1.128  -2.886 0.227  C30 A1A4N 13 
A1A4N C31 C14 C 0 1 N N N N N N 35.368 9.216  4.945  2.349  -3.807 0.195  C31 A1A4N 14 
A1A4N C32 C15 C 0 1 N N N N N N 33.993 11.165 5.812  0.364  -3.097 1.536  C32 A1A4N 15 
A1A4N N3  N1  N 0 1 N N N N N N 35.333 17.028 1.996  -5.089 -0.232 0.569  N3  A1A4N 16 
A1A4N O5  O1  O 0 1 N N N N N N 35.087 15.799 0.037  -3.481 0.038  2.178  O5  A1A4N 17 
A1A4N N6  N2  N 0 1 N N N N N N 34.273 15.120 2.123  -3.048 0.158  -0.069 N6  A1A4N 18 
A1A4N N7  N3  N 0 1 N N N N N N 34.341 15.683 3.407  -3.862 0.024  -1.202 N7  A1A4N 19 
A1A4N C9  C16 C 0 1 N N N N N N 35.273 17.662 4.491  -6.265 -0.416 -1.700 C9  A1A4N 20 
A1A4N O10 O2  O 0 1 N N N N N N 34.594 18.894 4.407  -5.858 -0.319 -3.066 O10 A1A4N 21 
A1A4N C13 C17 C 0 1 Y N N N N N 33.372 11.603 2.645  0.589  -0.378 0.035  C13 A1A4N 22 
A1A4N C14 C18 C 0 1 N N N N N N 33.720 10.451 3.494  1.579  -1.451 0.134  C14 A1A4N 23 
A1A4N N15 N4  N 0 1 N N N N N N 33.223 9.292  3.191  2.848  -1.166 0.143  N15 A1A4N 24 
A1A4N N16 N5  N 0 1 N N N N N N 32.282 9.075  2.196  3.326  0.142  0.061  N16 A1A4N 25 
A1A4N O18 O3  O 0 1 N N N N N N 30.957 9.905  0.562  2.934  2.332  -0.105 O18 A1A4N 26 
A1A4N C20 C19 C 0 1 Y N N N N N 32.167 12.452 0.702  0.127  2.004  -0.146 C20 A1A4N 27 
A1A4N F22 F1  F 0 1 N N N N N N 32.454 14.674 0.038  -2.101 2.744  -0.244 F22 A1A4N 28 
A1A4N C25 C20 C 0 1 Y N N N N N 30.888 5.836  3.169  6.627  1.440  1.030  C25 A1A4N 29 
A1A4N C26 C21 C 0 1 Y N N N N N 31.083 5.111  2.003  7.439  0.804  0.109  C26 A1A4N 30 
A1A4N C28 C22 C 0 1 Y N N N N N 32.062 7.014  0.941  5.525  -0.270 -0.849 C28 A1A4N 31 
A1A4N C29 C23 C 0 1 N N N N N N 32.711 7.600  -0.289 4.927  -1.204 -1.870 C29 A1A4N 32 
A1A4N H1  H1  H 0 1 N N N N N N 35.631 20.181 0.753  -6.241 1.518  2.251  H1  A1A4N 33 
A1A4N H2  H2  H 0 1 N N N N N N 34.400 18.941 0.336  -7.247 1.352  0.792  H2  A1A4N 34 
A1A4N H3  H3  H 0 1 N N N N N N 34.488 19.592 2.008  -7.819 0.699  2.346  H3  A1A4N 35 
A1A4N H4  H4  H 0 1 N N N N N N 36.652 17.912 0.618  -5.962 -0.945 2.338  H4  A1A4N 36 
A1A4N H5  H5  H 0 1 N N N N N N 36.740 18.562 2.290  -6.968 -1.110 0.879  H5  A1A4N 37 
A1A4N H6  H6  H 0 1 N N N N N N 34.699 13.016 3.583  -1.141 -1.656 0.093  H6  A1A4N 38 
A1A4N H7  H7  H 0 1 N N N N N N 31.083 7.746  4.127  4.629  1.721  1.735  H7  A1A4N 39 
A1A4N H8  H8  H 0 1 N N N N N N 31.809 5.120  -0.007 7.525  -0.545 -1.547 H8  A1A4N 40 
A1A4N H9  H9  H 0 1 N N N N N N 35.525 11.261 4.302  0.477  -3.117 -0.615 H9  A1A4N 41 
A1A4N H10 H10 H 0 1 N N N N N N 36.096 9.346  5.760  2.023  -4.845 0.262  H10 A1A4N 42 
A1A4N H11 H11 H 0 1 N N N N N N 34.586 8.510  5.261  2.894  -3.657 -0.737 H11 A1A4N 43 
A1A4N H12 H12 H 0 1 N N N N N N 35.881 8.821  4.055  3.001  -3.576 1.037  H12 A1A4N 44 
A1A4N H13 H13 H 0 1 N N N N N N 34.690 11.269 6.657  1.016  -2.866 2.378  H13 A1A4N 45 
A1A4N H14 H14 H 0 1 N N N N N N 33.596 12.154 5.541  -0.506 -2.441 1.559  H14 A1A4N 46 
A1A4N H15 H15 H 0 1 N N N N N N 33.163 10.503 6.100  0.038  -4.135 1.603  H15 A1A4N 47 
A1A4N H16 H16 H 0 1 N N N N N N 34.959 17.141 5.407  -6.689 -1.404 -1.516 H16 A1A4N 48 
A1A4N H17 H17 H 0 1 N N N N N N 36.356 17.851 4.529  -7.015 0.346  -1.489 H17 A1A4N 49 
A1A4N H18 H18 H 0 1 N N N N N N 34.803 19.424 5.168  -6.577 -0.443 -3.701 H18 A1A4N 50 
A1A4N H19 H19 H 0 1 N N N N N N 31.494 12.296 -0.128 0.472  3.025  -0.215 H19 A1A4N 51 
A1A4N H20 H20 H 0 1 N N N N N N 30.448 5.358  4.032  7.060  2.108  1.760  H20 A1A4N 52 
A1A4N H21 H21 H 0 1 N N N N N N 30.776 4.076  1.961  8.505  0.972  0.125  H21 A1A4N 53 
A1A4N H22 H22 H 0 1 N N N N N N 31.938 8.035  -0.940 4.898  -2.215 -1.465 H22 A1A4N 54 
A1A4N H23 H23 H 0 1 N N N N N N 33.422 8.384  0.010  3.914  -0.879 -2.109 H23 A1A4N 55 
A1A4N H24 H24 H 0 1 N N N N N N 33.246 6.808  -0.833 5.536  -1.192 -2.774 H24 A1A4N 56 
# 
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 
A1A4N C29 C28 SING N N 1  
A1A4N O5  C4  DOUB N N 2  
A1A4N F22 C21 SING N N 3  
A1A4N O18 C17 DOUB N N 4  
A1A4N C20 C21 DOUB Y N 5  
A1A4N C20 C19 SING Y N 6  
A1A4N C21 C11 SING Y N 7  
A1A4N C27 C28 DOUB Y N 8  
A1A4N C27 C26 SING Y N 9  
A1A4N C28 C23 SING Y N 10 
A1A4N C1  C2  SING N N 11 
A1A4N C4  N3  SING N N 12 
A1A4N C4  N6  SING N N 13 
A1A4N C17 C19 SING N N 14 
A1A4N C17 N16 SING N N 15 
A1A4N C2  N3  SING N N 16 
A1A4N C19 C13 DOUB Y N 17 
A1A4N C11 N6  SING N N 18 
A1A4N C11 C12 DOUB Y N 19 
A1A4N N3  C8  SING N N 20 
A1A4N C26 C25 DOUB Y N 21 
A1A4N C23 N16 SING N N 22 
A1A4N C23 C24 DOUB Y N 23 
A1A4N N6  N7  SING N N 24 
A1A4N N16 N15 SING N N 25 
A1A4N C13 C12 SING Y N 26 
A1A4N C13 C14 SING N N 27 
A1A4N C25 C24 SING Y N 28 
A1A4N N15 C14 DOUB N N 29 
A1A4N C8  N7  DOUB N N 30 
A1A4N C8  C9  SING N N 31 
A1A4N C14 C30 SING N N 32 
A1A4N O10 C9  SING N N 33 
A1A4N C30 C31 SING N N 34 
A1A4N C30 C32 SING N N 35 
A1A4N C1  H1  SING N N 36 
A1A4N C1  H2  SING N N 37 
A1A4N C1  H3  SING N N 38 
A1A4N C2  H4  SING N N 39 
A1A4N C2  H5  SING N N 40 
A1A4N C12 H6  SING N N 41 
A1A4N C24 H7  SING N N 42 
A1A4N C27 H8  SING N N 43 
A1A4N C30 H9  SING N N 44 
A1A4N C31 H10 SING N N 45 
A1A4N C31 H11 SING N N 46 
A1A4N C31 H12 SING N N 47 
A1A4N C32 H13 SING N N 48 
A1A4N C32 H14 SING N N 49 
A1A4N C32 H15 SING N N 50 
A1A4N C9  H16 SING N N 51 
A1A4N C9  H17 SING N N 52 
A1A4N O10 H18 SING N N 53 
A1A4N C20 H19 SING N N 54 
A1A4N C25 H20 SING N N 55 
A1A4N C26 H21 SING N N 56 
A1A4N C29 H22 SING N N 57 
A1A4N C29 H23 SING N N 58 
A1A4N C29 H24 SING N N 59 
# 
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 
A1A4N SMILES           ACDLabs              14.52 "CC(C)C1=NN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O"                                                                                         
A1A4N InChI            InChI                1.06  "InChI=1S/C23H24FN5O3/c1-5-27-20(12-30)25-29(23(27)32)19-11-15-16(10-17(19)24)22(31)28(26-21(15)13(2)3)18-9-7-6-8-14(18)4/h6-11,13,30H,5,12H2,1-4H3" 
A1A4N InChIKey         InChI                1.06  SVZJAEKNWSLNJR-UHFFFAOYSA-N                                                                                                                          
A1A4N SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c4ccccc4C)C(C)C"                                                                                           
A1A4N SMILES           CACTVS               3.385 "CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c4ccccc4C)C(C)C"                                                                                           
A1A4N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3C(C)C)c4ccccc4C)CO"                                                                                           
A1A4N SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3C(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 
A1A4N "SYSTEMATIC NAME" ACDLabs              14.52 "(2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)phthalazin-1(2H)-one" 
A1A4N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-7-fluoranyl-2-(2-methylphenyl)-4-propan-2-yl-phthalazin-1-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 
A1A4N "Create component" 2024-09-04 RCSB 
A1A4N "Initial release"  2024-10-09 RCSB 
# 
