data_A1MA2
# 
_chem_comp.id                                    A1MA2 
_chem_comp.name                                  "4-chloranyl-3-[6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4,5-tris(oxidanylidene)-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-7-yl]benzenecarbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H17 Cl F3 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-11 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        567.906 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1MA2 
_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        9VS1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1MA2 C10  C1  C  0 1 Y N N N N N 5.427  11.238 0.262  2.051  -2.741 -1.273 C10  A1MA2 1  
A1MA2 C11  C2  C  0 1 Y N N N N N 4.186  10.696 0.528  2.309  -3.812 -0.435 C11  A1MA2 2  
A1MA2 C13  C3  C  0 1 Y N N N N N 4.040  9.323  0.617  1.294  -4.337 0.350  C13  A1MA2 3  
A1MA2 C15  C4  C  0 1 Y N N N N N 5.131  8.493  0.446  0.023  -3.787 0.295  C15  A1MA2 4  
A1MA2 O01  O1  O  0 1 N N N N N N 11.151 6.716  -3.130 -0.529 3.817  1.127  O01  A1MA2 5  
A1MA2 C02  C5  C  0 1 N N N N N N 10.331 7.554  -3.021 -0.803 2.778  0.553  C02  A1MA2 6  
A1MA2 C03  C6  C  0 1 N N N N N N 10.116 8.277  -1.675 0.187  2.088  -0.177 C03  A1MA2 7  
A1MA2 C04  C7  C  0 1 N N N N N N 10.954 7.932  -0.473 1.562  2.578  -0.278 C04  A1MA2 8  
A1MA2 N05  N1  N  0 1 N N N N N N 10.737 8.634  0.773  2.448  1.854  -0.998 N05  A1MA2 9  
A1MA2 C06  C8  C  0 1 N N N N N N 9.692  9.673  0.891  2.082  0.716  -1.608 C06  A1MA2 10 
A1MA2 N07  N2  N  0 1 N N N N N N 8.879  10.010 -0.284 0.832  0.226  -1.544 N07  A1MA2 11 
A1MA2 C08  C9  C  0 1 N N N N N N 7.864  11.034 -0.197 0.505  -1.024 -2.235 C08  A1MA2 12 
A1MA2 C09  C10 C  0 1 Y N N N N N 6.512  10.407 0.091  0.784  -2.190 -1.322 C09  A1MA2 13 
A1MA2 F12  F1  F  0 1 N N N N N N 3.117  11.515 0.694  3.548  -4.347 -0.383 F12  A1MA2 14 
A1MA2 F14  F2  F  0 1 N N N N N N 2.823  8.778  0.881  1.544  -5.383 1.168  F14  A1MA2 15 
A1MA2 F16  F3  F  0 1 N N N N N N 4.966  7.149  0.533  -0.967 -4.296 1.060  F16  A1MA2 16 
A1MA2 C17  C11 C  0 1 Y N N N N N 6.376  9.033  0.178  -0.231 -2.715 -0.544 C17  A1MA2 17 
A1MA2 O18  O2  O  0 1 N N N N N N 9.501  10.245 1.899  2.917  0.102  -2.244 O18  A1MA2 18 
A1MA2 C19  C12 C  0 1 N N N N N N 11.534 8.233  1.911  3.831  2.321  -1.115 C19  A1MA2 19 
A1MA2 C20  C13 C  0 1 Y N N N N N 12.619 9.173  2.374  4.653  1.746  0.010  C20  A1MA2 20 
A1MA2 N21  N3  N  0 1 Y N N N N N 13.088 10.228 1.754  4.828  2.298  1.182  N21  A1MA2 21 
A1MA2 N22  N4  N  0 1 Y N N N N N 14.041 10.735 2.541  5.654  1.433  1.919  N22  A1MA2 22 
A1MA2 C23  C14 C  0 1 N N N N N N 14.832 11.916 2.256  6.126  1.628  3.292  C23  A1MA2 23 
A1MA2 C24  C15 C  0 1 Y N N N N N 14.150 9.999  3.616  5.924  0.391  1.114  C24  A1MA2 24 
A1MA2 N25  N5  N  0 1 Y N N N N N 13.267 9.010  3.528  5.313  0.589  -0.026 N25  A1MA2 25 
A1MA2 O26  O3  O  0 1 N N N N N N 11.785 7.099  -0.551 1.900  3.610  0.273  O26  A1MA2 26 
A1MA2 C27  C16 C  0 1 N N N N N N 9.091  9.313  -1.546 -0.145 0.888  -0.835 C27  A1MA2 27 
A1MA2 C28  C17 C  0 1 N N N N N N 8.242  9.684  -2.721 -1.454 0.407  -0.749 C28  A1MA2 28 
A1MA2 C29  C18 C  0 1 N N N N N N 8.477  8.981  -4.035 -2.387 1.116  -0.025 C29  A1MA2 29 
A1MA2 C30  C19 C  0 1 Y N N N N N 7.551  9.356  -5.166 -3.771 0.608  0.067  C30  A1MA2 30 
A1MA2 C31  C20 C  0 1 Y N N N N N 7.641  10.519 -5.890 -4.282 0.190  1.294  C31  A1MA2 31 
A1MA2 C32  C21 C  0 1 Y N N N N N 6.702  10.742 -6.879 -5.589 -0.288 1.372  C32  A1MA2 32 
A1MA2 C33  C22 C  0 1 N N N N N N 6.790  12.013 -7.718 -6.121 -0.720 2.629  C33  A1MA2 33 
A1MA2 N34  N6  N  0 1 N N N N N N 6.855  12.954 -8.335 -6.544 -1.063 3.626  N34  A1MA2 34 
A1MA2 C35  C23 C  0 1 Y N N N N N 5.689  9.828  -7.111 -6.379 -0.344 0.220  C35  A1MA2 35 
A1MA2 C36  C24 C  0 1 Y N N N N N 5.596  8.670  -6.361 -5.868 0.072  -0.993 C36  A1MA2 36 
A1MA2 C37  C25 C  0 1 Y N N N N N 6.533  8.443  -5.374 -4.575 0.552  -1.077 C37  A1MA2 37 
A1MA2 CL38 CL1 CL 0 0 N N N N N N 6.466  6.958  -4.372 -3.942 1.073  -2.607 CL38 A1MA2 38 
A1MA2 N39  N7  N  0 1 N N N N N N 9.489  7.918  -4.180 -2.054 2.277  0.617  N39  A1MA2 39 
A1MA2 C40  C26 C  0 1 N N N N N N 9.673  7.248  -5.451 -3.078 2.998  1.376  C40  A1MA2 40 
A1MA2 H1   H1  H  0 1 N N N N N N 5.547  12.309 0.188  2.841  -2.332 -1.884 H1   A1MA2 41 
A1MA2 H2   H2  H  0 1 N N N N N N 8.121  11.733 0.613  -0.549 -1.023 -2.511 H2   A1MA2 42 
A1MA2 H3   H3  H  0 1 N N N N N N 7.816  11.580 -1.151 1.116  -1.113 -3.134 H3   A1MA2 43 
A1MA2 H4   H4  H  0 1 N N N N N N 7.232  8.389  0.038  -1.222 -2.289 -0.591 H4   A1MA2 44 
A1MA2 H5   H5  H  0 1 N N N N N N 10.847 8.083  2.757  4.245  1.996  -2.069 H5   A1MA2 45 
A1MA2 H6   H6  H  0 1 N N N N N N 12.015 7.277  1.655  3.853  3.409  -1.061 H6   A1MA2 46 
A1MA2 H7   H7  H  0 1 N N N N N N 14.528 12.336 1.286  5.412  1.186  3.987  H7   A1MA2 47 
A1MA2 H8   H8  H  0 1 N N N N N N 14.672 12.664 3.046  7.096  1.147  3.414  H8   A1MA2 48 
A1MA2 H9   H9  H  0 1 N N N N N N 15.897 11.644 2.220  6.220  2.694  3.496  H9   A1MA2 49 
A1MA2 H10  H10 H  0 1 N N N N N N 14.837 10.166 4.432  6.535  -0.463 1.366  H10  A1MA2 50 
A1MA2 H11  H11 H  0 1 N N N N N N 7.476  10.440 -2.630 -1.731 -0.510 -1.246 H11  A1MA2 51 
A1MA2 H12  H12 H  0 1 N N N N N N 8.422  11.238 -5.693 -3.667 0.234  2.181  H12  A1MA2 52 
A1MA2 H13  H13 H  0 1 N N N N N N 4.963  10.021 -7.887 -7.392 -0.714 0.280  H13  A1MA2 53 
A1MA2 H14  H14 H  0 1 N N N N N N 4.805  7.957  -6.544 -6.483 0.027  -1.879 H14  A1MA2 54 
A1MA2 H15  H15 H  0 1 N N N N N N 10.468 6.493  -5.357 -3.148 2.578  2.380  H15  A1MA2 55 
A1MA2 H16  H16 H  0 1 N N N N N N 8.734  6.757  -5.746 -2.808 4.052  1.441  H16  A1MA2 56 
A1MA2 H17  H17 H  0 1 N N N N N N 9.957  7.985  -6.216 -4.040 2.899  0.873  H17  A1MA2 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 
A1MA2 N34 C33  TRIP N N 1  
A1MA2 C33 C32  SING N N 2  
A1MA2 C35 C32  DOUB Y N 3  
A1MA2 C35 C36  SING Y N 4  
A1MA2 C32 C31  SING Y N 5  
A1MA2 C36 C37  DOUB Y N 6  
A1MA2 C31 C30  DOUB Y N 7  
A1MA2 C40 N39  SING N N 8  
A1MA2 C37 C30  SING Y N 9  
A1MA2 C37 CL38 SING N N 10 
A1MA2 C30 C29  SING N N 11 
A1MA2 N39 C29  SING N N 12 
A1MA2 N39 C02  SING N N 13 
A1MA2 C29 C28  DOUB N N 14 
A1MA2 O01 C02  DOUB N N 15 
A1MA2 C02 C03  SING N N 16 
A1MA2 C28 C27  SING N N 17 
A1MA2 C03 C27  DOUB N N 18 
A1MA2 C03 C04  SING N N 19 
A1MA2 C27 N07  SING N N 20 
A1MA2 O26 C04  DOUB N N 21 
A1MA2 C04 N05  SING N N 22 
A1MA2 N07 C08  SING N N 23 
A1MA2 N07 C06  SING N N 24 
A1MA2 C08 C09  SING N N 25 
A1MA2 C09 C17  DOUB Y N 26 
A1MA2 C09 C10  SING Y N 27 
A1MA2 C17 C15  SING Y N 28 
A1MA2 C10 C11  DOUB Y N 29 
A1MA2 C15 F16  SING N N 30 
A1MA2 C15 C13  DOUB Y N 31 
A1MA2 C11 C13  SING Y N 32 
A1MA2 C11 F12  SING N N 33 
A1MA2 C13 F14  SING N N 34 
A1MA2 N05 C06  SING N N 35 
A1MA2 N05 C19  SING N N 36 
A1MA2 C06 O18  DOUB N N 37 
A1MA2 N21 C20  DOUB Y N 38 
A1MA2 N21 N22  SING Y N 39 
A1MA2 C19 C20  SING N N 40 
A1MA2 C23 N22  SING N N 41 
A1MA2 C20 N25  SING Y N 42 
A1MA2 N22 C24  SING Y N 43 
A1MA2 N25 C24  DOUB Y N 44 
A1MA2 C10 H1   SING N N 45 
A1MA2 C08 H2   SING N N 46 
A1MA2 C08 H3   SING N N 47 
A1MA2 C17 H4   SING N N 48 
A1MA2 C19 H5   SING N N 49 
A1MA2 C19 H6   SING N N 50 
A1MA2 C23 H7   SING N N 51 
A1MA2 C23 H8   SING N N 52 
A1MA2 C23 H9   SING N N 53 
A1MA2 C24 H10  SING N N 54 
A1MA2 C28 H11  SING N N 55 
A1MA2 C31 H12  SING N N 56 
A1MA2 C35 H13  SING N N 57 
A1MA2 C36 H14  SING N N 58 
A1MA2 C40 H15  SING N N 59 
A1MA2 C40 H16  SING N N 60 
A1MA2 C40 H17  SING N N 61 
# 
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 
A1MA2 InChI            InChI                1.06  "InChI=1S/C26H17ClF3N7O3/c1-34-12-32-21(33-34)11-37-25(39)22-20(36(26(37)40)10-14-6-17(28)23(30)18(29)7-14)8-19(35(2)24(22)38)15-5-13(9-31)3-4-16(15)27/h3-8,12H,10-11H2,1-2H3" 
A1MA2 InChIKey         InChI                1.06  UWQHWINGZYIYQY-UHFFFAOYSA-N                                                                                                                                                     
A1MA2 SMILES_CANONICAL CACTVS               3.385 "Cn1cnc(CN2C(=O)N(Cc3cc(F)c(F)c(F)c3)C4=C(C(=O)N(C)C(=C4)c5cc(ccc5Cl)C#N)C2=O)n1"                                                                                               
A1MA2 SMILES           CACTVS               3.385 "Cn1cnc(CN2C(=O)N(Cc3cc(F)c(F)c(F)c3)C4=C(C(=O)N(C)C(=C4)c5cc(ccc5Cl)C#N)C2=O)n1"                                                                                               
A1MA2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cnc(n1)CN2C(=O)C3=C(C=C(N(C3=O)C)c4cc(ccc4Cl)C#N)N(C2=O)Cc5cc(c(c(c5)F)F)F"                                                                                                 
A1MA2 SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cnc(n1)CN2C(=O)C3=C(C=C(N(C3=O)C)c4cc(ccc4Cl)C#N)N(C2=O)Cc5cc(c(c(c5)F)F)F"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1MA2 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-chloranyl-3-[6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4,5-tris(oxidanylidene)-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]pyrimidin-7-yl]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1MA2 "Create component" 2025-07-11 PDBJ 
A1MA2 "Initial release"  2025-09-24 RCSB 
# 
