data_A1L6J
# 
_chem_comp.id                                    A1L6J 
_chem_comp.name                                  "~{N}-[4-[5-(3-aminophenyl)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxidanylidene-pyrazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H25 F N8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-29 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        616.601 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6J 
_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        9KRY 
_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 
A1L6J C10 C1  C 0 1 Y N N N N N 1.845  3.239  21.228 -7.897  -0.721 -0.085 C10 A1L6J 1  
A1L6J C11 C2  C 0 1 Y N N N N N 4.585  2.331  19.603 -5.337  1.047  0.042  C11 A1L6J 2  
A1L6J C12 C3  C 0 1 Y N N N N N 5.944  2.425  19.867 -4.746  1.726  -1.025 C12 A1L6J 3  
A1L6J C13 C4  C 0 1 Y N N N N N 6.701  1.272  20.039 -4.702  3.105  -1.027 C13 A1L6J 4  
A1L6J C14 C5  C 0 1 Y N N N N N 6.103  0.026  19.944 -5.242  3.819  0.026  C14 A1L6J 5  
A1L6J C15 C6  C 0 1 Y N N N N N 4.745  -0.070 19.676 -5.833  3.153  1.094  C15 A1L6J 6  
A1L6J C16 C7  C 0 1 Y N N N N N 3.992  1.081  19.502 -5.882  1.767  1.104  C16 A1L6J 7  
A1L6J C21 C8  C 0 1 Y N N N N N 0.525  3.472  21.684 -9.039  -1.490 -0.141 C21 A1L6J 8  
A1L6J C22 C9  C 0 1 N N N N N N -0.956 2.573  23.417 -11.499 -1.040 -0.276 C22 A1L6J 9  
A1L6J C24 C10 C 0 1 Y N N N N N 6.700  4.340  15.999 -0.927  0.062  0.172  C24 A1L6J 10 
A1L6J C25 C11 C 0 1 Y N N N N N 6.106  4.133  14.767 -0.241  -0.350 -0.961 C25 A1L6J 11 
A1L6J C26 C12 C 0 1 Y N N N N N 6.826  4.391  13.610 1.138   -0.279 -0.998 C26 A1L6J 12 
A1L6J C27 C13 C 0 1 Y N N N N N 8.134  4.846  13.683 1.837   0.205  0.100  C27 A1L6J 13 
A1L6J C28 C14 C 0 1 Y N N N N N 8.741  5.038  14.916 1.150   0.617  1.234  C28 A1L6J 14 
A1L6J C31 C15 C 0 1 N N N N N N 10.095 5.723  12.159 3.866   0.563  -1.093 C31 A1L6J 15 
A1L6J C37 C16 C 0 1 N N N N N N 11.668 6.071  9.994  6.116   0.775  -2.268 C37 A1L6J 16 
A1L6J C39 C17 C 0 1 Y N N N N N 9.473  5.200  7.249  8.685   -0.012 0.120  C39 A1L6J 17 
A1L6J C40 C18 C 0 1 Y N N N N N 9.874  4.118  6.481  9.745   -0.645 -0.516 C40 A1L6J 18 
A1L6J C42 C19 C 0 1 Y N N N N N 8.137  4.587  4.896  11.031  -0.514 1.501  C42 A1L6J 19 
A1L6J C43 C20 C 0 1 Y N N N N N 7.725  5.663  5.668  9.977   0.123  2.136  C43 A1L6J 20 
A1L6J C01 C21 C 0 1 Y N N N N N 3.968  4.653  18.408 -4.254  -1.361 0.104  C01 A1L6J 21 
A1L6J C02 C22 C 0 1 Y N N N N N 2.938  5.553  18.600 -4.812  -2.651 0.079  C02 A1L6J 22 
A1L6J C04 C23 C 0 1 Y N N N N N 3.767  6.913  16.897 -2.687  -3.525 0.191  C04 A1L6J 23 
A1L6J C06 C24 C 0 1 Y N N N N N 4.913  4.961  17.393 -2.864  -1.227 0.179  C06 A1L6J 24 
A1L6J C07 C25 C 0 1 Y N N N N N 3.735  3.586  19.401 -5.390  -0.432 0.042  C07 A1L6J 25 
A1L6J C08 C26 C 0 1 Y N N N N N 2.558  3.976  20.083 -6.508  -1.218 -0.013 C08 A1L6J 26 
A1L6J C18 C27 C 0 1 Y N N N N N 2.334  2.212  22.070 -8.301  0.631  -0.115 C18 A1L6J 27 
A1L6J C29 C28 C 0 1 Y N N N N N 8.017  4.783  16.077 -0.229  0.546  1.269  C29 A1L6J 28 
A1L6J C33 C29 C 0 1 N N N N N N 10.466 5.749  10.671 5.331   0.510  -1.163 C33 A1L6J 29 
A1L6J C34 C30 C 0 1 N N N N N N 9.558  5.393  9.659  6.252   0.163  -0.069 C34 A1L6J 30 
A1L6J C41 C31 C 0 1 Y N N N N N 9.211  3.813  5.301  10.914  -0.895 0.175  C41 A1L6J 31 
A1L6J C44 C32 C 0 1 Y N N N N N 8.389  5.966  6.848  8.806   0.374  1.448  C44 A1L6J 32 
A1L6J C46 C33 C 0 1 N N N N N N 12.400 6.140  7.636  8.547   0.793  -2.826 C46 A1L6J 33 
A1L6J F45 F1  F 0 1 N N N N N N 7.482  4.289  3.733  12.175  -0.760 2.175  F45 A1L6J 34 
A1L6J N03 N1  N 0 1 Y N N N N N 2.863  6.671  17.834 -3.991  -3.696 0.124  N03 A1L6J 35 
A1L6J N05 N2  N 0 1 Y N N N N N 4.785  6.080  16.677 -2.125  -2.331 0.226  N05 A1L6J 36 
A1L6J N17 N3  N 0 1 N N N N N N 4.110  -1.376 19.575 -6.378  3.879  2.155  N17 A1L6J 37 
A1L6J N19 N4  N 0 1 Y N N N N N 1.369  1.900  22.906 -9.604  0.664  -0.186 N19 A1L6J 38 
A1L6J N20 N5  N 0 1 Y N N N N N 0.293  2.650  22.678 -10.089 -0.648 -0.203 N20 A1L6J 39 
A1L6J N30 N6  N 0 1 N N N N N N 8.815  5.074  12.410 3.235   0.276  0.064  N30 A1L6J 40 
A1L6J N35 N7  N 0 1 N N N N N N 10.160 5.507  8.508  7.499   0.243  -0.579 N35 A1L6J 41 
A1L6J N36 N8  N 0 1 N N N N N N 11.427 5.907  8.690  7.407   0.611  -1.924 N36 A1L6J 42 
A1L6J O09 O1  O 0 1 Y N N N N N 2.140  5.108  19.593 -6.148  -2.517 0.009  O09 A1L6J 43 
A1L6J O23 O2  O 0 1 N N N N N N 5.977  4.069  17.179 -2.285  -0.003 0.206  O23 A1L6J 44 
A1L6J O32 O3  O 0 1 N N N N N N 10.788 6.176  13.004 3.220   0.866  -2.079 O32 A1L6J 45 
A1L6J O38 O4  O 0 1 N N N N N N 8.436  5.056  9.835  5.950   -0.135 1.071  O38 A1L6J 46 
A1L6J H1  H1  H 0 1 N N N N N N 6.414  3.395  19.939 -4.322  1.171  -1.850 H1  A1L6J 47 
A1L6J H2  H2  H 0 1 N N N N N N 7.758  1.348  20.247 -4.244  3.628  -1.853 H2  A1L6J 48 
A1L6J H3  H3  H 0 1 N N N N N N 6.693  -0.869 20.078 -5.204  4.899  0.020  H3  A1L6J 49 
A1L6J H4  H4  H 0 1 N N N N N N 2.937  1.004  19.286 -6.341  1.247  1.932  H4  A1L6J 50 
A1L6J H5  H5  H 0 1 N N N N N N -0.167 4.198  21.284 -9.083  -2.569 -0.137 H5  A1L6J 51 
A1L6J H6  H6  H 0 1 N N N N N N -0.876 1.799  24.194 -11.904 -1.130 0.732  H6  A1L6J 52 
A1L6J H7  H7  H 0 1 N N N N N N -1.164 3.545  23.888 -12.059 -0.283 -0.826 H7  A1L6J 53 
A1L6J H8  H8  H 0 1 N N N N N N -1.774 2.317  22.728 -11.584 -1.998 -0.789 H8  A1L6J 54 
A1L6J H9  H9  H 0 1 N N N N N N 5.089  3.773  14.707 -0.785  -0.726 -1.815 H9  A1L6J 55 
A1L6J H10 H10 H 0 1 N N N N N N 6.365  4.237  12.646 1.672   -0.600 -1.880 H10 A1L6J 56 
A1L6J H11 H11 H 0 1 N N N N N N 9.763  5.381  14.974 1.693   0.994  2.088  H11 A1L6J 57 
A1L6J H12 H12 H 0 1 N N N N N N 12.597 6.387  10.444 5.754   1.062  -3.244 H12 A1L6J 58 
A1L6J H13 H13 H 0 1 N N N N N N 10.706 3.510  6.803  9.654   -0.942 -1.551 H13 A1L6J 59 
A1L6J H14 H14 H 0 1 N N N N N N 6.887  6.265  5.350  10.070  0.419  3.170  H14 A1L6J 60 
A1L6J H15 H15 H 0 1 N N N N N N 3.678  7.806  16.297 -2.052  -4.398 0.227  H15 A1L6J 61 
A1L6J H16 H16 H 0 1 N N N N N N 3.317  1.767  22.033 -7.646  1.490  -0.086 H16 A1L6J 62 
A1L6J H17 H17 H 0 1 N N N N N N 8.479  4.929  17.042 -0.764  0.870  2.149  H17 A1L6J 63 
A1L6J H18 H18 H 0 1 N N N N N N 9.532  2.975  4.700  11.738  -1.388 -0.319 H18 A1L6J 64 
A1L6J H19 H19 H 0 1 N N N N N N 8.062  6.798  7.454  7.985   0.871  1.944  H19 A1L6J 65 
A1L6J H20 H20 H 0 1 N N N N N N 13.354 6.460  8.081  8.723   -0.130 -3.379 H20 A1L6J 66 
A1L6J H21 H21 H 0 1 N N N N N N 12.554 5.211  7.068  8.332   1.600  -3.526 H21 A1L6J 67 
A1L6J H22 H22 H 0 1 N N N N N N 12.028 6.925  6.961  9.435   1.043  -2.245 H22 A1L6J 68 
A1L6J H23 H23 H 0 1 N N N N N N 4.792  -2.091 19.726 -6.344  4.848  2.148  H23 A1L6J 69 
A1L6J H24 H24 H 0 1 N N N N N N 3.390  -1.451 20.265 -6.790  3.414  2.900  H24 A1L6J 70 
A1L6J H25 H25 H 0 1 N N N N N N 8.336  4.738  11.599 3.750   0.119  0.871  H25 A1L6J 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 
A1L6J F45 C42 SING N N 1  
A1L6J C42 C41 DOUB Y N 2  
A1L6J C42 C43 SING Y N 3  
A1L6J C41 C40 SING Y N 4  
A1L6J C43 C44 DOUB Y N 5  
A1L6J C40 C39 DOUB Y N 6  
A1L6J C44 C39 SING Y N 7  
A1L6J C39 N35 SING N N 8  
A1L6J C46 N36 SING N N 9  
A1L6J N35 N36 SING N N 10 
A1L6J N35 C34 SING N N 11 
A1L6J N36 C37 SING N N 12 
A1L6J C34 O38 DOUB N N 13 
A1L6J C34 C33 SING N N 14 
A1L6J C37 C33 DOUB N N 15 
A1L6J C33 C31 SING N N 16 
A1L6J C31 N30 SING N N 17 
A1L6J C31 O32 DOUB N N 18 
A1L6J N30 C27 SING N N 19 
A1L6J C26 C27 DOUB Y N 20 
A1L6J C26 C25 SING Y N 21 
A1L6J C27 C28 SING Y N 22 
A1L6J C25 C24 DOUB Y N 23 
A1L6J C28 C29 DOUB Y N 24 
A1L6J C24 C29 SING Y N 25 
A1L6J C24 O23 SING N N 26 
A1L6J N05 C04 DOUB Y N 27 
A1L6J N05 C06 SING Y N 28 
A1L6J C04 N03 SING Y N 29 
A1L6J O23 C06 SING N N 30 
A1L6J C06 C01 DOUB Y N 31 
A1L6J N03 C02 DOUB Y N 32 
A1L6J C01 C02 SING Y N 33 
A1L6J C01 C07 SING Y N 34 
A1L6J C02 O09 SING Y N 35 
A1L6J C07 C11 SING N N 36 
A1L6J C07 C08 DOUB Y N 37 
A1L6J C16 C11 DOUB Y N 38 
A1L6J C16 C15 SING Y N 39 
A1L6J N17 C15 SING N N 40 
A1L6J O09 C08 SING Y N 41 
A1L6J C11 C12 SING Y N 42 
A1L6J C15 C14 DOUB Y N 43 
A1L6J C12 C13 DOUB Y N 44 
A1L6J C14 C13 SING Y N 45 
A1L6J C08 C10 SING N N 46 
A1L6J C10 C21 DOUB Y N 47 
A1L6J C10 C18 SING Y N 48 
A1L6J C21 N20 SING Y N 49 
A1L6J C18 N19 DOUB Y N 50 
A1L6J N20 N19 SING Y N 51 
A1L6J N20 C22 SING N N 52 
A1L6J C12 H1  SING N N 53 
A1L6J C13 H2  SING N N 54 
A1L6J C14 H3  SING N N 55 
A1L6J C16 H4  SING N N 56 
A1L6J C21 H5  SING N N 57 
A1L6J C22 H6  SING N N 58 
A1L6J C22 H7  SING N N 59 
A1L6J C22 H8  SING N N 60 
A1L6J C25 H9  SING N N 61 
A1L6J C26 H10 SING N N 62 
A1L6J C28 H11 SING N N 63 
A1L6J C37 H12 SING N N 64 
A1L6J C40 H13 SING N N 65 
A1L6J C43 H14 SING N N 66 
A1L6J C04 H15 SING N N 67 
A1L6J C18 H16 SING N N 68 
A1L6J C29 H17 SING N N 69 
A1L6J C41 H18 SING N N 70 
A1L6J C44 H19 SING N N 71 
A1L6J C46 H20 SING N N 72 
A1L6J C46 H21 SING N N 73 
A1L6J C46 H22 SING N N 74 
A1L6J N17 H23 SING N N 75 
A1L6J N17 H24 SING N N 76 
A1L6J N30 H25 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 
A1L6J InChI            InChI                1.06  "InChI=1S/C33H25FN8O4/c1-40-16-20(15-38-40)29-27(19-4-3-5-22(35)14-19)28-31(36-18-37-32(28)46-29)45-25-12-8-23(9-13-25)39-30(43)26-17-41(2)42(33(26)44)24-10-6-21(34)7-11-24/h3-18H,35H2,1-2H3,(H,39,43)" 
A1L6J InChIKey         InChI                1.06  ROQFVBHLGRGANE-UHFFFAOYSA-N                                                                                                                                                                               
A1L6J SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cn1)c2oc3ncnc(Oc4ccc(NC(=O)C5=CN(C)N(C5=O)c6ccc(F)cc6)cc4)c3c2c7cccc(N)c7"                                                                                                                         
A1L6J SMILES           CACTVS               3.385 "Cn1cc(cn1)c2oc3ncnc(Oc4ccc(NC(=O)C5=CN(C)N(C5=O)c6ccc(F)cc6)cc4)c3c2c7cccc(N)c7"                                                                                                                         
A1L6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2c(c3c(o2)ncnc3Oc4ccc(cc4)NC(=O)C5=CN(N(C5=O)c6ccc(cc6)F)C)c7cccc(c7)N"                                                                                                                       
A1L6J SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2c(c3c(o2)ncnc3Oc4ccc(cc4)NC(=O)C5=CN(N(C5=O)c6ccc(cc6)F)C)c7cccc(c7)N"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1L6J 
_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        "~{N}-[4-[5-(3-aminophenyl)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxidanylidene-pyrazole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L6J "Create component" 2024-11-29 PDBJ 
A1L6J "Initial release"  2025-10-08 RCSB 
# 
