data_A1AID
# 
_chem_comp.id                                    A1AID 
_chem_comp.name                                  "(1M,9M)-1-{4-[4-(prop-2-enoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl}-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H26 F3 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-15 
_chem_comp.pdbx_modified_date                    2026-04-10 
_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                        605.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AID 
_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        9B09 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1AID C41 C1  C 0 1 Y N N N N N 171.954 208.659 188.390 -3.934 -4.336 -0.029 C41 A1AID 1  
A1AID C43 C2  C 0 1 Y N N N N N 171.893 208.754 185.966 -2.078 -2.910 0.472  C43 A1AID 2  
A1AID C42 C3  C 0 1 Y N N N N N 172.385 209.236 187.199 -3.461 -3.161 0.468  C42 A1AID 3  
A1AID N21 N1  N 0 1 N N N N N N 170.556 210.241 178.700 3.492  1.870  0.178  N21 A1AID 4  
A1AID C11 C4  C 0 1 N N N N N N 173.060 214.448 182.958 -2.547 0.818  1.382  C11 A1AID 5  
A1AID C10 C5  C 0 1 N N N N N N 172.030 215.418 183.554 -4.020 0.405  1.288  C10 A1AID 6  
A1AID C05 C6  C 0 1 N N N N N N 173.566 218.292 185.688 -7.681 3.531  0.494  C05 A1AID 7  
A1AID C06 C7  C 0 1 N N N N N N 172.562 217.432 185.876 -6.627 2.870  0.023  C06 A1AID 8  
A1AID C07 C8  C 0 1 N N N N N N 171.986 216.012 186.114 -5.865 1.975  0.908  C07 A1AID 9  
A1AID C13 C9  C 0 1 N N N N N N 172.189 212.696 184.499 -2.693 2.100  -0.672 C13 A1AID 10 
A1AID C14 C10 C 0 1 N N N N N N 171.215 213.738 185.066 -4.172 1.740  -0.850 C14 A1AID 11 
A1AID C15 C11 C 0 1 Y N N N N N 172.185 212.331 182.060 -0.626 1.223  0.066  C15 A1AID 12 
A1AID C16 C12 C 0 1 Y N N N N N 173.016 211.608 181.202 0.152  0.938  -1.048 C16 A1AID 13 
A1AID C17 C13 C 0 1 Y N N N N N 172.474 210.932 180.112 1.515  1.152  -1.011 C17 A1AID 14 
A1AID C18 C14 C 0 1 Y N N N N N 171.101 210.972 179.877 2.109  1.653  0.141  C18 A1AID 15 
A1AID C19 C15 C 0 1 Y N N N N N 170.268 211.700 180.730 1.330  1.938  1.255  C19 A1AID 16 
A1AID C20 C16 C 0 1 Y N N N N N 170.812 212.377 181.823 -0.033 1.729  1.217  C20 A1AID 17 
A1AID C22 C17 C 0 1 N N N N N N 170.509 211.014 177.457 3.976  3.124  0.087  C22 A1AID 18 
A1AID C24 C18 C 0 1 N N N N N N 169.998 210.415 176.192 5.363  3.370  0.128  C24 A1AID 19 
A1AID C25 C19 C 0 1 N N N N N N 169.538 209.009 176.200 6.236  2.339  0.261  C25 A1AID 20 
A1AID C26 C20 C 0 1 Y N N N N N 169.591 208.190 177.501 5.731  1.018  0.357  C26 A1AID 21 
A1AID C27 C21 C 0 1 Y N N N N N 169.139 206.849 177.458 6.592  -0.087 0.496  C27 A1AID 22 
A1AID C29 C22 C 0 1 Y N N N N N 169.601 206.574 179.688 4.808  -1.571 0.549  C29 A1AID 23 
A1AID C30 C23 C 0 1 Y N N N N N 169.557 205.642 180.746 4.347  -2.895 0.654  C30 A1AID 24 
A1AID C31 C24 C 0 1 Y N N N N N 170.010 206.081 181.990 3.013  -3.158 0.627  C31 A1AID 25 
A1AID C32 C25 C 0 1 Y N N N N N 170.484 207.396 182.156 2.077  -2.122 0.496  C32 A1AID 26 
A1AID C33 C26 C 0 1 Y N N N N N 170.514 208.299 181.082 2.500  -0.807 0.391  C33 A1AID 27 
A1AID C34 C27 C 0 1 Y N N N N N 170.056 207.849 179.827 3.868  -0.520 0.417  C34 A1AID 28 
A1AID C35 C28 C 0 1 Y N N N N N 170.080 208.766 178.709 4.344  0.808  0.313  C35 A1AID 29 
A1AID C36 C29 C 0 1 Y N N N N N 170.979 207.863 183.542 0.628  -2.436 0.469  C36 A1AID 30 
A1AID C37 C30 C 0 1 Y N N N N N 170.505 207.245 184.703 0.184  -3.645 -0.046 C37 A1AID 31 
A1AID C38 C31 C 0 1 Y N N N N N 170.988 207.716 185.942 -1.199 -3.894 -0.048 C38 A1AID 32 
A1AID C39 C32 C 0 1 Y N N N N N 170.551 207.131 187.151 -1.723 -5.098 -0.548 C39 A1AID 33 
A1AID C40 C33 C 0 1 Y N N N N N 171.037 207.607 188.366 -3.068 -5.304 -0.534 C40 A1AID 34 
A1AID C45 C34 C 0 1 Y N N N N N 171.893 208.910 183.644 -0.305 -1.512 0.966  C45 A1AID 35 
A1AID C46 C35 C 0 1 N N N N N N 174.538 211.549 181.455 -0.491 0.395  -2.298 C46 A1AID 36 
A1AID F47 F1  F 0 1 N N N N N N 174.795 211.759 182.778 0.501  0.042  -3.218 F47 A1AID 37 
A1AID F48 F2  F 0 1 N N N N N N 175.161 212.518 180.711 -1.252 -0.735 -1.977 F48 A1AID 38 
A1AID F49 F3  F 0 1 N N N N N N 175.012 210.315 181.089 -1.321 1.372  -2.858 F49 A1AID 39 
A1AID N09 N2  N 0 1 N N N N N N 171.754 215.106 184.974 -4.731 1.396  0.466  N09 A1AID 40 
A1AID N12 N3  N 0 1 N N N N N N 172.793 213.049 183.223 -2.007 1.006  0.029  N12 A1AID 41 
A1AID N28 N4  N 0 1 Y N N N N N 169.141 206.051 178.524 6.122  -1.305 0.584  N28 A1AID 42 
A1AID N44 N5  N 0 1 Y N N N N N 172.324 209.326 184.826 -1.590 -1.763 0.955  N44 A1AID 43 
A1AID O08 O1  O 0 1 N N N N N N 171.728 215.655 187.220 -6.259 1.757  2.038  O08 A1AID 44 
A1AID O23 O2  O 0 1 N N N N N N 170.880 212.143 177.457 3.203  4.060  -0.032 O23 A1AID 45 
A1AID H1  H1  H 0 1 N N N N N N 172.330 209.026 189.334 -4.998 -4.523 -0.028 H1  A1AID 46 
A1AID H2  H2  H 0 1 N N N N N N 173.094 210.050 187.218 -4.146 -2.423 0.859  H2  A1AID 47 
A1AID H3  H3  H 0 1 N N N N N N 174.047 214.695 183.377 -2.466 1.751  1.939  H3  A1AID 48 
A1AID H4  H4  H 0 1 N N N N N N 173.078 214.594 181.868 -1.983 0.038  1.894  H4  A1AID 49 
A1AID H5  H5  H 0 1 N N N N N N 172.421 216.444 183.482 -4.095 -0.578 0.823  H5  A1AID 50 
A1AID H6  H6  H 0 1 N N N N N N 171.093 215.342 182.982 -4.457 0.376  2.286  H6  A1AID 51 
A1AID H7  H7  H 0 1 N Y N N N N 174.586 217.936 185.670 -8.240 4.188  -0.156 H7  A1AID 52 
A1AID H8  H8  H 0 1 N N N N N N 173.359 219.343 185.554 -7.978 3.410  1.525  H8  A1AID 53 
A1AID H9  H9  H 0 1 N N N N N N 171.683 218.059 185.847 -6.330 2.991  -1.008 H9  A1AID 54 
A1AID H10 H10 H 0 1 N N N N N N 171.640 211.752 184.367 -2.234 2.250  -1.649 H10 A1AID 55 
A1AID H11 H11 H 0 1 N N N N N N 172.997 212.551 185.231 -2.610 3.016  -0.086 H11 A1AID 56 
A1AID H12 H12 H 0 1 N N N N N N 170.273 213.689 184.500 -4.709 2.592  -1.265 H12 A1AID 57 
A1AID H13 H13 H 0 1 N N N N N N 171.020 213.504 186.123 -4.262 0.887  -1.523 H13 A1AID 58 
A1AID H14 H14 H 0 1 N N N N N N 173.119 210.376 179.448 2.121  0.930  -1.877 H14 A1AID 59 
A1AID H15 H15 H 0 1 N N N N N N 169.205 211.739 180.544 1.792  2.326  2.151  H15 A1AID 60 
A1AID H16 H16 H 0 1 N N N N N N 170.169 212.937 182.486 -0.638 1.951  2.083  H16 A1AID 61 
A1AID H17 H17 H 0 1 N N N N N N 169.964 210.998 175.284 5.733  4.382  0.054  H17 A1AID 62 
A1AID H18 H18 H 0 1 N N N N N N 169.165 208.558 175.293 7.300  2.522  0.292  H18 A1AID 63 
A1AID H19 H19 H 0 1 N N N N N N 168.777 206.456 176.520 7.659  0.073  0.530  H19 A1AID 64 
A1AID H20 H20 H 0 1 N N N N N N 169.190 204.637 180.600 5.054  -3.705 0.755  H20 A1AID 65 
A1AID H21 H21 H 0 1 N N N N N N 169.997 205.406 182.833 2.671  -4.179 0.708  H21 A1AID 66 
A1AID H22 H22 H 0 1 N N N N N N 170.877 209.308 181.213 1.778  -0.010 0.289  H22 A1AID 67 
A1AID H23 H23 H 0 1 N N N N N N 169.793 206.434 184.653 0.881  -4.374 -0.435 H23 A1AID 68 
A1AID H24 H24 H 0 1 N N N N N N 169.842 206.317 187.133 -1.061 -5.856 -0.942 H24 A1AID 69 
A1AID H25 H25 H 0 1 N N N N N N 170.704 207.161 189.292 -3.470 -6.230 -0.919 H25 A1AID 70 
A1AID H26 H26 H 0 1 N N N N N N 172.255 209.389 182.747 0.046  -0.572 1.367  H26 A1AID 71 
# 
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 
A1AID C24 C25 DOUB N N 1  
A1AID C24 C22 SING N N 2  
A1AID C25 C26 SING N N 3  
A1AID O23 C22 DOUB N N 4  
A1AID C22 N21 SING N N 5  
A1AID C27 C26 DOUB Y N 6  
A1AID C27 N28 SING Y N 7  
A1AID C26 C35 SING Y N 8  
A1AID N28 C29 DOUB Y N 9  
A1AID N21 C35 SING N N 10 
A1AID N21 C18 SING N N 11 
A1AID C35 C34 DOUB Y N 12 
A1AID C29 C34 SING Y N 13 
A1AID C29 C30 SING Y N 14 
A1AID C34 C33 SING Y N 15 
A1AID C18 C17 DOUB Y N 16 
A1AID C18 C19 SING Y N 17 
A1AID C17 C16 SING Y N 18 
A1AID F48 C46 SING N N 19 
A1AID C19 C20 DOUB Y N 20 
A1AID C30 C31 DOUB Y N 21 
A1AID C33 C32 DOUB Y N 22 
A1AID F49 C46 SING N N 23 
A1AID C16 C46 SING N N 24 
A1AID C16 C15 DOUB Y N 25 
A1AID C46 F47 SING N N 26 
A1AID C20 C15 SING Y N 27 
A1AID C31 C32 SING Y N 28 
A1AID C15 N12 SING N N 29 
A1AID C32 C36 SING N N 30 
A1AID C11 N12 SING N N 31 
A1AID C11 C10 SING N N 32 
A1AID N12 C13 SING N N 33 
A1AID C36 C45 DOUB Y N 34 
A1AID C36 C37 SING Y N 35 
A1AID C10 N09 SING N N 36 
A1AID C45 N44 SING Y N 37 
A1AID C13 C14 SING N N 38 
A1AID C37 C38 DOUB Y N 39 
A1AID N44 C43 DOUB Y N 40 
A1AID N09 C14 SING N N 41 
A1AID N09 C07 SING N N 42 
A1AID C05 C06 DOUB N N 43 
A1AID C06 C07 SING N N 44 
A1AID C38 C43 SING Y N 45 
A1AID C38 C39 SING Y N 46 
A1AID C43 C42 SING Y N 47 
A1AID C07 O08 DOUB N N 48 
A1AID C39 C40 DOUB Y N 49 
A1AID C42 C41 DOUB Y N 50 
A1AID C40 C41 SING Y N 51 
A1AID C41 H1  SING N N 52 
A1AID C42 H2  SING N N 53 
A1AID C11 H3  SING N N 54 
A1AID C11 H4  SING N N 55 
A1AID C10 H5  SING N N 56 
A1AID C10 H6  SING N N 57 
A1AID C05 H7  SING N N 58 
A1AID C05 H8  SING N N 59 
A1AID C06 H9  SING N N 60 
A1AID C13 H10 SING N N 61 
A1AID C13 H11 SING N N 62 
A1AID C14 H12 SING N N 63 
A1AID C14 H13 SING N N 64 
A1AID C17 H14 SING N N 65 
A1AID C19 H15 SING N N 66 
A1AID C20 H16 SING N N 67 
A1AID C24 H17 SING N N 68 
A1AID C25 H18 SING N N 69 
A1AID C27 H19 SING N N 70 
A1AID C30 H20 SING N N 71 
A1AID C31 H21 SING N N 72 
A1AID C33 H22 SING N N 73 
A1AID C37 H23 SING N N 74 
A1AID C39 H24 SING N N 75 
A1AID C40 H25 SING N N 76 
A1AID C45 H26 SING N N 77 
# 
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 
A1AID SMILES           ACDLabs              12.01 "O=C(C=C)N1CCN(CC1)c1ccc(cc1C(F)(F)F)N1c2c3cc(ccc3ncc2C=CC1=O)c1cc2ccccc2nc1"                                                                                                                      
A1AID InChI            InChI                1.06  "InChI=1S/C35H26F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h2-12,17-21H,1,13-16H2" 
A1AID InChIKey         InChI                1.06  WEDHWEKOKKUGCJ-UHFFFAOYSA-N                                                                                                                                                                        
A1AID SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1cc(ccc1N2CCN(CC2)C(=O)C=C)N3C(=O)C=Cc4cnc5ccc(cc5c34)c6cnc7ccccc7c6"                                                                                                                    
A1AID SMILES           CACTVS               3.385 "FC(F)(F)c1cc(ccc1N2CCN(CC2)C(=O)C=C)N3C(=O)C=Cc4cnc5ccc(cc5c34)c6cnc7ccccc7c6"                                                                                                                    
A1AID SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=CC(=O)N1CCN(CC1)c2ccc(cc2C(F)(F)F)N3c4c5cc(ccc5ncc4C=CC3=O)c6cc7ccccc7nc6"                                                                                                                      
A1AID SMILES           "OpenEye OEToolkits" 2.0.7 "C=CC(=O)N1CCN(CC1)c2ccc(cc2C(F)(F)F)N3c4c5cc(ccc5ncc4C=CC3=O)c6cc7ccccc7nc6"                                                                                                                      
# 
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 
A1AID "SYSTEMATIC NAME" ACDLabs              12.01 "(1M,9M)-1-{4-[4-(prop-2-enoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl}-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one" 
A1AID "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-(4-prop-2-enoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-benzo[h][1,6]naphthyridin-2-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 
A1AID "Create component" 2024-03-15 RCSB 
A1AID "Modify PCM"       2024-09-27 PDBE 
A1AID "Initial release"  2026-04-15 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AID 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C05 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
