data_A1L3A
# 
_chem_comp.id                                    A1L3A 
_chem_comp.name                                  bozitinib 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H15 F3 N8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "9-[bis(fluoranyl)-(6-fluoranyl-2-methyl-indazol-5-yl)methyl]-3-(1-cyclopropylpyrazol-4-yl)-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1,3,5,8-tetraene; Vebreltinib" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-24 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        424.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3A 
_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        9IVB 
_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 
A1L3A CAA C1  C 0 1 Y N N N N N -39.359 -14.970 -45.245 0.809  2.702  0.598  CAA A1L3A 1  
A1L3A CAB C2  C 0 1 Y N N N N N -40.416 -15.046 -44.444 2.029  3.351  0.871  CAB A1L3A 2  
A1L3A CAC C3  C 0 1 Y N N N N N -41.664 -15.028 -45.051 3.190  2.656  0.746  CAC A1L3A 3  
A1L3A CAD C4  C 0 1 Y N N N N N -41.688 -14.932 -46.437 3.166  1.303  0.348  CAD A1L3A 4  
A1L3A CAI C5  C 0 1 Y N N N N N -38.333 -14.825 -47.070 -0.475 1.044  0.017  CAI A1L3A 5  
A1L3A CAJ C6  C 0 1 N N N N N N -38.020 -14.718 -48.561 -0.985 -0.309 -0.408 CAJ A1L3A 6  
A1L3A CAM C7  C 0 1 Y N N N N N -39.907 -17.934 -51.616 -5.518 -1.706 1.303  CAM A1L3A 7  
A1L3A CAN C8  C 0 1 Y N N N N N -39.108 -17.431 -50.688 -4.557 -1.071 0.539  CAN A1L3A 8  
A1L3A CAO C9  C 0 1 Y N N N N N -39.044 -16.230 -50.119 -3.146 -1.067 0.518  CAO A1L3A 9  
A1L3A CAP C10 C 0 1 Y N N N N N -38.083 -15.975 -49.152 -2.492 -0.306 -0.394 CAP A1L3A 10 
A1L3A CAQ C11 C 0 1 Y N N N N N -37.206 -16.994 -48.803 -3.180 0.483  -1.322 CAQ A1L3A 11 
A1L3A CAR C12 C 0 1 Y N N N N N -37.329 -18.225 -49.433 -4.537 0.527  -1.357 CAR A1L3A 12 
A1L3A CAS C13 C 0 1 Y N N N N N -38.272 -18.409 -50.356 -5.282 -0.242 -0.436 CAS A1L3A 13 
A1L3A CAT C14 C 0 1 N N N N N N -40.182 -20.101 -52.786 -8.004 -1.773 1.399  CAT A1L3A 14 
A1L3A CAZ C15 C 0 1 Y N N N N N -42.956 -14.785 -48.413 5.733  1.063  0.452  CAZ A1L3A 15 
A1L3A CBA C16 C 0 1 Y N N N N N -42.839 -14.906 -47.101 4.440  0.554  0.215  CBA A1L3A 16 
A1L3A CBB C17 C 0 1 Y N N N N N -44.047 -14.994 -46.570 4.574  -0.752 -0.159 CBB A1L3A 17 
A1L3A CBC C18 C 0 1 N N N N N N -46.373 -14.981 -47.498 6.481  -2.340 -0.495 CBC A1L3A 18 
A1L3A CBD C19 C 0 1 N N N N N N -47.121 -13.880 -48.231 5.554  -3.557 -0.516 CBD A1L3A 19 
A1L3A CBE C20 C 0 1 N N N N N N -47.026 -13.856 -46.714 6.571  -3.389 0.615  CBE A1L3A 20 
A1L3A FAU F1  F 0 1 N N N N N N -36.251 -16.805 -47.868 -2.476 1.222  -2.207 FAU A1L3A 21 
A1L3A FAV F2  F 0 1 N N N N N N -38.907 -13.938 -49.141 -0.531 -0.593 -1.701 FAV A1L3A 22 
A1L3A FAW F3  F 0 1 N N N N N N -36.835 -14.214 -48.726 -0.512 -1.284 0.477  FAW A1L3A 23 
A1L3A NAE N1  N 0 1 Y N N N N N -40.532 -14.864 -47.113 2.027  0.697  0.093  NAE A1L3A 24 
A1L3A NAF N2  N 0 1 Y N N N N N -39.547 -14.882 -46.555 0.817  1.385  0.206  NAF A1L3A 25 
A1L3A NAG N3  N 0 1 Y N N N N N -37.436 -14.876 -46.092 -1.208 2.097  0.284  NAG A1L3A 26 
A1L3A NAH N4  N 0 1 Y N N N N N -38.041 -14.960 -45.022 -0.458 3.086  0.624  NAH A1L3A 27 
A1L3A NAK N5  N 0 1 Y N N N N N -38.598 -19.467 -51.098 -6.570 -0.423 -0.207 NAK A1L3A 28 
A1L3A NAL N6  N 0 1 Y N N N N N -39.531 -19.194 -51.816 -6.721 -1.323 0.854  NAL A1L3A 29 
A1L3A NAX N7  N 0 1 Y N N N N N -44.895 -14.921 -47.597 5.889  -1.044 -0.155 NAX A1L3A 30 
A1L3A NAY N8  N 0 1 Y N N N N N -44.265 -14.802 -48.661 6.592  0.105  0.224  NAY A1L3A 31 
A1L3A H1  H1  H 0 1 N N N N N N -40.309 -15.118 -43.372 2.041  4.387  1.175  H1  A1L3A 32 
A1L3A H2  H2  H 0 1 N N N N N N -42.574 -15.086 -44.473 4.133  3.141  0.952  H2  A1L3A 33 
A1L3A H3  H3  H 0 1 N N N N N N -40.713 -17.418 -52.117 -5.332 -2.394 2.115  H3  A1L3A 34 
A1L3A H4  H4  H 0 1 N N N N N N -39.739 -15.456 -50.409 -2.590 -1.667 1.223  H4  A1L3A 35 
A1L3A H5  H5  H 0 1 N N N N N N -36.661 -19.033 -49.175 -5.043 1.145  -2.083 H5  A1L3A 36 
A1L3A H6  H6  H 0 1 N N N N N N -39.686 -21.082 -52.761 -8.318 -1.097 2.195  H6  A1L3A 37 
A1L3A H7  H7  H 0 1 N N N N N N -41.243 -20.220 -52.521 -8.754 -1.776 0.608  H7  A1L3A 38 
A1L3A H8  H8  H 0 1 N N N N N N -40.102 -19.675 -53.797 -7.895 -2.781 1.801  H8  A1L3A 39 
A1L3A H9  H9  H 0 1 N N N N N N -42.157 -14.692 -49.133 5.971  2.069  0.763  H9  A1L3A 40 
A1L3A H10 H10 H 0 1 N N N N N N -44.295 -15.102 -45.524 3.771  -1.428 -0.412 H10 A1L3A 41 
A1L3A H11 H11 H 0 1 N N N N N N -46.849 -15.972 -47.453 7.289  -2.310 -1.226 H11 A1L3A 42 
A1L3A H12 H12 H 0 1 N N N N N N -46.566 -13.142 -48.829 4.503  -3.394 -0.277 H12 A1L3A 43 
A1L3A H13 H13 H 0 1 N N N N N N -48.082 -14.099 -48.719 5.753  -4.328 -1.260 H13 A1L3A 44 
A1L3A H14 H14 H 0 1 N N N N N N -46.403 -13.100 -46.214 7.438  -4.049 0.615  H14 A1L3A 45 
A1L3A H15 H15 H 0 1 N N N N N N -47.919 -14.057 -46.104 6.189  -3.114 1.599  H15 A1L3A 46 
# 
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 
A1L3A CAT NAL SING N N 1  
A1L3A NAL CAM SING Y N 2  
A1L3A NAL NAK SING Y N 3  
A1L3A CAM CAN DOUB Y N 4  
A1L3A NAK CAS DOUB Y N 5  
A1L3A CAN CAS SING Y N 6  
A1L3A CAN CAO SING Y N 7  
A1L3A CAS CAR SING Y N 8  
A1L3A CAO CAP DOUB Y N 9  
A1L3A CAR CAQ DOUB Y N 10 
A1L3A CAP CAQ SING Y N 11 
A1L3A CAP CAJ SING N N 12 
A1L3A FAV CAJ SING N N 13 
A1L3A CAQ FAU SING N N 14 
A1L3A FAW CAJ SING N N 15 
A1L3A NAY CAZ DOUB Y N 16 
A1L3A NAY NAX SING Y N 17 
A1L3A CAJ CAI SING N N 18 
A1L3A CAZ CBA SING Y N 19 
A1L3A CBD CBC SING N N 20 
A1L3A CBD CBE SING N N 21 
A1L3A NAX CBC SING N N 22 
A1L3A NAX CBB SING Y N 23 
A1L3A CBC CBE SING N N 24 
A1L3A NAE NAF SING Y N 25 
A1L3A NAE CAD DOUB Y N 26 
A1L3A CBA CBB DOUB Y N 27 
A1L3A CBA CAD SING N N 28 
A1L3A CAI NAF SING Y N 29 
A1L3A CAI NAG DOUB Y N 30 
A1L3A NAF CAA SING Y N 31 
A1L3A CAD CAC SING Y N 32 
A1L3A NAG NAH SING Y N 33 
A1L3A CAA NAH DOUB Y N 34 
A1L3A CAA CAB SING Y N 35 
A1L3A CAC CAB DOUB Y N 36 
A1L3A CAB H1  SING N N 37 
A1L3A CAC H2  SING N N 38 
A1L3A CAM H3  SING N N 39 
A1L3A CAO H4  SING N N 40 
A1L3A CAR H5  SING N N 41 
A1L3A CAT H6  SING N N 42 
A1L3A CAT H7  SING N N 43 
A1L3A CAT H8  SING N N 44 
A1L3A CAZ H9  SING N N 45 
A1L3A CBB H10 SING N N 46 
A1L3A CBC H11 SING N N 47 
A1L3A CBD H12 SING N N 48 
A1L3A CBD H13 SING N N 49 
A1L3A CBE H14 SING N N 50 
A1L3A CBE H15 SING N N 51 
# 
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 
A1L3A InChI            InChI                1.06  "InChI=1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3" 
A1L3A InChIKey         InChI                1.06  QHXLXUIZUCJRKV-UHFFFAOYSA-N                                                                                                                      
A1L3A SMILES_CANONICAL CACTVS               3.385 "Cn1cc2cc(c(F)cc2n1)C(F)(F)c3nnc4ccc(nn34)c5cnn(c5)C6CC6"                                                                                        
A1L3A SMILES           CACTVS               3.385 "Cn1cc2cc(c(F)cc2n1)C(F)(F)c3nnc4ccc(nn34)c5cnn(c5)C6CC6"                                                                                        
A1L3A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc2cc(c(cc2n1)F)C(c3nnc4n3nc(cc4)c5cnn(c5)C6CC6)(F)F"                                                                                        
A1L3A SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc2cc(c(cc2n1)F)C(c3nnc4n3nc(cc4)c5cnn(c5)C6CC6)(F)F"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1L3A 
_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        "3-[bis(fluoranyl)-(6-fluoranyl-2-methyl-indazol-5-yl)methyl]-6-(1-cyclopropylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine" 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1L3A "9-[bis(fluoranyl)-(6-fluoranyl-2-methyl-indazol-5-yl)methyl]-3-(1-cyclopropylpyrazol-4-yl)-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1,3,5,8-tetraene" PDB     ? 
2 A1L3A Vebreltinib                                                                                                                                           PUBCHEM ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L3A "Create component" 2024-07-24 PDBJ 
A1L3A "Initial release"  2025-01-22 RCSB 
# 
