data_A1A4M
# 
_chem_comp.id                                    A1A4M 
_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-[(2R)-1,1,1-trifluoropropan-2-yl]phthalazin-1(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 F4 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                        491.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4M 
_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        9DHJ 
_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 
A1A4M C1  C1  C 0 1 N N N N N N 35.059 -19.276 -21.553 6.588  1.912  1.628  C1  A1A4M 1  
A1A4M C2  C2  C 0 1 N N N N N N 36.025 -18.164 -21.906 6.512  0.384  1.574  C2  A1A4M 2  
A1A4M C4  C3  C 0 1 N N N N N N 34.878 -15.945 -21.630 4.121  -0.235 1.157  C4  A1A4M 3  
A1A4M C8  C4  C 0 1 N N N N N N 34.940 -16.734 -23.706 5.428  -0.243 -0.621 C8  A1A4M 4  
A1A4M C11 C5  C 0 1 Y N N N N N 33.649 -13.839 -22.283 2.023  -0.888 0.069  C11 A1A4M 5  
A1A4M C12 C6  C 0 1 Y N N N N N 33.952 -12.809 -23.159 1.093  0.131  -0.035 C12 A1A4M 6  
A1A4M C17 C7  C 0 1 N N N N N N 31.794 -10.081 -21.775 -2.118 -1.816 0.022  C17 A1A4M 7  
A1A4M C19 C8  C 0 1 Y N N N N N 32.393 -11.389 -21.962 -0.680 -1.528 0.040  C19 A1A4M 8  
A1A4M C21 C9  C 0 1 Y N N N N N 32.744 -13.629 -21.264 1.611  -2.221 0.159  C21 A1A4M 9  
A1A4M C23 C10 C 0 1 Y N N N N N 31.785 -7.742  -22.515 -4.358 -1.054 -0.100 C23 A1A4M 10 
A1A4M C24 C11 C 0 1 Y N N N N N 31.130 -7.176  -23.615 -4.884 -1.932 -1.040 C24 A1A4M 11 
A1A4M C27 C12 C 0 1 Y N N N N N 31.690 -5.682  -21.345 -6.556 -0.699 0.792  C27 A1A4M 12 
A1A4M C30 C13 C 0 1 N N R N N N 34.687 -10.538 -24.959 -0.888 2.310  -0.257 C30 A1A4M 13 
A1A4M C32 C14 C 0 1 N N N N N N 33.990 -11.010 -26.241 -0.149 2.546  -1.576 C32 A1A4M 14 
A1A4M C33 C15 C 0 1 N N N N N N 35.461 -9.246  -25.153 -2.137 3.192  -0.207 C33 A1A4M 15 
A1A4M N3  N1  N 0 1 N N N N N N 35.305 -16.988 -22.400 5.383  -0.019 0.733  N3  A1A4M 16 
A1A4M O5  O1  O 0 1 N N N N N N 35.062 -15.784 -20.415 3.717  -0.130 2.301  O5  A1A4M 17 
A1A4M N6  N2  N 0 1 N N N N N N 34.236 -15.080 -22.515 3.387  -0.582 0.079  N6  A1A4M 18 
A1A4M N7  N3  N 0 1 N N N N N N 34.306 -15.617 -23.800 4.246  -0.580 -1.028 N7  A1A4M 19 
A1A4M C9  C16 C 0 1 N N N N N N 35.242 -17.599 -24.895 6.651  -0.112 -1.491 C9  A1A4M 20 
A1A4M O10 O2  O 0 1 N N N N N N 34.623 -18.853 -24.825 6.310  -0.424 -2.843 O10 A1A4M 21 
A1A4M C13 C17 C 0 1 Y N N N N N 33.328 -11.576 -23.008 -0.267 -0.178 -0.051 C13 A1A4M 22 
A1A4M C14 C18 C 0 1 N N N N N N 33.661 -10.430 -23.853 -1.291 0.862  -0.159 C14 A1A4M 23 
A1A4M N15 N4  N 0 1 N N N N N N 33.140 -9.281  -23.592 -2.550 0.535  -0.170 N15 A1A4M 24 
A1A4M N16 N5  N 0 1 N N N N N N 32.228 -9.064  -22.591 -2.985 -0.787 -0.082 N16 A1A4M 25 
A1A4M O18 O3  O 0 1 N N N N N N 30.954 -9.892  -20.919 -2.522 -2.963 0.097  O18 A1A4M 26 
A1A4M C20 C19 C 0 1 Y N N N N N 32.155 -12.428 -21.064 0.272  -2.543 0.144  C20 A1A4M 27 
A1A4M F22 F1  F 0 1 N N N N N N 32.458 -14.637 -20.413 2.535  -3.202 0.260  F22 A1A4M 28 
A1A4M C25 C20 C 0 1 Y N N N N N 30.773 -5.850  -23.555 -6.241 -2.189 -1.059 C25 A1A4M 29 
A1A4M C26 C21 C 0 1 Y N N N N N 31.057 -5.103  -22.420 -7.076 -1.573 -0.145 C26 A1A4M 30 
A1A4M C28 C22 C 0 1 Y N N N N N 32.069 -6.997  -21.390 -5.200 -0.438 0.817  C28 A1A4M 31 
A1A4M C29 C23 C 0 1 N N N N N N 32.779 -7.557  -20.196 -4.634 0.515  1.838  C29 A1A4M 32 
A1A4M F34 F2  F 0 1 N N N N N N 35.976 -8.746  -24.006 -2.807 2.984  1.003  F34 A1A4M 33 
A1A4M F35 F3  F 0 1 N N N N N N 36.534 -9.497  -25.950 -1.763 4.536  -0.308 F35 A1A4M 34 
A1A4M F36 F4  F 0 1 N N N N N N 34.734 -8.273  -25.717 -2.983 2.862  -1.272 F36 A1A4M 35 
A1A4M H1  H1  H 0 1 N N N N N N 35.621 -20.147 -21.185 5.663  2.307  2.048  H1  A1A4M 36 
A1A4M H2  H2  H 0 1 N N N N N N 34.369 -18.927 -20.770 7.429  2.212  2.253  H2  A1A4M 37 
A1A4M H3  H3  H 0 1 N N N N N N 34.485 -19.561 -22.447 6.726  2.304  0.620  H3  A1A4M 38 
A1A4M H4  H4  H 0 1 N N N N N N 36.714 -18.519 -22.686 7.437  -0.011 1.154  H4  A1A4M 39 
A1A4M H5  H5  H 0 1 N N N N N N 36.598 -17.886 -21.009 6.374  -0.008 2.582  H5  A1A4M 40 
A1A4M H6  H6  H 0 1 N N N N N N 34.668 -12.963 -23.953 1.417  1.159  -0.104 H6  A1A4M 41 
A1A4M H7  H7  H 0 1 N N N N N N 30.910 -7.768  -24.491 -4.233 -2.413 -1.755 H7  A1A4M 42 
A1A4M H8  H8  H 0 1 N N N N N N 31.889 -5.096  -20.460 -7.211 -0.220 1.504  H8  A1A4M 43 
A1A4M H9  H9  H 0 1 N N N N N N 35.408 -11.317 -24.670 -0.232 2.562  0.577  H9  A1A4M 44 
A1A4M H10 H10 H 0 1 N N N N N N 33.448 -11.946 -26.041 -0.805 2.294  -2.409 H10 A1A4M 45 
A1A4M H11 H11 H 0 1 N N N N N N 33.280 -10.240 -26.577 0.143  3.593  -1.646 H11 A1A4M 46 
A1A4M H12 H12 H 0 1 N N N N N N 34.742 -11.183 -27.025 0.741  1.918  -1.611 H12 A1A4M 47 
A1A4M H13 H13 H 0 1 N N N N N N 36.330 -17.747 -24.954 7.028  0.909  -1.437 H13 A1A4M 48 
A1A4M H14 H14 H 0 1 N N N N N N 34.892 -17.084 -25.802 7.420  -0.802 -1.142 H14 A1A4M 49 
A1A4M H15 H15 H 0 1 N N N N N N 34.845 -19.360 -25.597 7.051  -0.360 -3.461 H15 A1A4M 50 
A1A4M H16 H16 H 0 1 N N N N N N 31.505 -12.275 -20.215 -0.039 -3.575 0.214  H16 A1A4M 51 
A1A4M H17 H17 H 0 1 N N N N N N 30.271 -5.389  -24.392 -6.650 -2.871 -1.790 H17 A1A4M 52 
A1A4M H18 H18 H 0 1 N N N N N N 30.779 -4.060  -22.381 -8.137 -1.776 -0.162 H18 A1A4M 53 
A1A4M H19 H19 H 0 1 N N N N N N 33.864 -7.418  -20.315 -4.636 1.526  1.432  H19 A1A4M 54 
A1A4M H20 H20 H 0 1 N N N N N N 32.440 -7.034  -19.289 -5.244 0.484  2.741  H20 A1A4M 55 
A1A4M H21 H21 H 0 1 N N N N N N 32.554 -8.630  -20.106 -3.612 0.222  2.081  H21 A1A4M 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 
A1A4M C32 C30 SING N N 1  
A1A4M F35 C33 SING N N 2  
A1A4M F36 C33 SING N N 3  
A1A4M C33 C30 SING N N 4  
A1A4M C33 F34 SING N N 5  
A1A4M C30 C14 SING N N 6  
A1A4M C9  O10 SING N N 7  
A1A4M C9  C8  SING N N 8  
A1A4M C14 N15 DOUB N N 9  
A1A4M C14 C13 SING N N 10 
A1A4M N7  C8  DOUB N N 11 
A1A4M N7  N6  SING N N 12 
A1A4M C8  N3  SING N N 13 
A1A4M C24 C25 DOUB Y N 14 
A1A4M C24 C23 SING Y N 15 
A1A4M N15 N16 SING N N 16 
A1A4M C25 C26 SING Y N 17 
A1A4M C12 C13 DOUB Y N 18 
A1A4M C12 C11 SING Y N 19 
A1A4M C13 C19 SING Y N 20 
A1A4M N16 C23 SING N N 21 
A1A4M N16 C17 SING N N 22 
A1A4M N6  C11 SING N N 23 
A1A4M N6  C4  SING N N 24 
A1A4M C23 C28 DOUB Y N 25 
A1A4M C26 C27 DOUB Y N 26 
A1A4M N3  C2  SING N N 27 
A1A4M N3  C4  SING N N 28 
A1A4M C11 C21 DOUB Y N 29 
A1A4M C19 C17 SING N N 30 
A1A4M C19 C20 DOUB Y N 31 
A1A4M C2  C1  SING N N 32 
A1A4M C17 O18 DOUB N N 33 
A1A4M C4  O5  DOUB N N 34 
A1A4M C28 C27 SING Y N 35 
A1A4M C28 C29 SING N N 36 
A1A4M C21 C20 SING Y N 37 
A1A4M C21 F22 SING N N 38 
A1A4M C1  H1  SING N N 39 
A1A4M C1  H2  SING N N 40 
A1A4M C1  H3  SING N N 41 
A1A4M C2  H4  SING N N 42 
A1A4M C2  H5  SING N N 43 
A1A4M C12 H6  SING N N 44 
A1A4M C24 H7  SING N N 45 
A1A4M C27 H8  SING N N 46 
A1A4M C30 H9  SING N N 47 
A1A4M C32 H10 SING N N 48 
A1A4M C32 H11 SING N N 49 
A1A4M C32 H12 SING N N 50 
A1A4M C9  H13 SING N N 51 
A1A4M C9  H14 SING N N 52 
A1A4M O10 H15 SING N N 53 
A1A4M C20 H16 SING N N 54 
A1A4M C25 H17 SING N N 55 
A1A4M C26 H18 SING N N 56 
A1A4M C29 H19 SING N N 57 
A1A4M C29 H20 SING N N 58 
A1A4M C29 H21 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 
A1A4M SMILES           ACDLabs              14.52 "FC(F)(F)C(C)C1=NN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O"                                                                                                       
A1A4M InChI            InChI                1.06  "InChI=1S/C23H21F4N5O3/c1-4-30-19(11-33)28-32(22(30)35)18-10-14-15(9-16(18)24)21(34)31(17-8-6-5-7-12(17)2)29-20(14)13(3)23(25,26)27/h5-10,13,33H,4,11H2,1-3H3/t13-/m1/s1" 
A1A4M InChIKey         InChI                1.06  ATPQLRLIRAXHDW-CYBMUJFWSA-N                                                                                                                                               
A1A4M SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c4ccccc4C)[C@@H](C)C(F)(F)F"                                                                                                    
A1A4M SMILES           CACTVS               3.385 "CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c4ccccc4C)[CH](C)C(F)(F)F"                                                                                                      
A1A4M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3[C@@H](C)C(F)(F)F)c4ccccc4C)CO"                                                                                                    
A1A4M SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3C(C)C(F)(F)F)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 
A1A4M "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-[(2R)-1,1,1-trifluoropropan-2-yl]phthalazin-1(2H)-one" 
A1A4M "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-[(2~{R})-1,1,1-tris(fluoranyl)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 
A1A4M "Create component" 2024-09-04 RCSB 
A1A4M "Initial release"  2024-10-09 RCSB 
# 
