data_A1L6L
# 
_chem_comp.id                                    A1L6L 
_chem_comp.name                                  "~{N}-[4-[5-(3-aminophenyl)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxidanylidene-pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H24 F N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-02 
_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                        613.597 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6L 
_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        9KS9 
_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 
A1L6L C10 C1  C 0 1 N N N N N N 11.806 6.524  10.782 -6.181  2.114  2.252  C10 A1L6L 1  
A1L6L C11 C2  C 0 1 N N N N N N 10.510 6.080  11.014 -5.536  1.329  1.297  C11 A1L6L 2  
A1L6L C12 C3  C 0 1 N N N N N N 9.703  5.757  9.921  -6.316  0.490  0.461  C12 A1L6L 3  
A1L6L C13 C4  C 0 1 N N N N N N 9.951  5.940  12.436 -4.073  1.372  1.158  C13 A1L6L 4  
A1L6L C15 C5  C 0 1 Y N N N N N 7.935  5.060  13.850 -2.053  0.457  0.294  C15 A1L6L 5  
A1L6L O17 O1  O 0 1 N N N N N N 10.575 6.354  13.353 -3.423  2.172  1.805  O17 A1L6L 6  
A1L6L C19 C6  C 0 1 Y N N N N N 8.472  5.370  15.092 -1.388  0.178  -0.893 C19 A1L6L 7  
A1L6L C21 C7  C 0 1 Y N N N N N 6.478  4.562  16.170 0.713   0.333  0.253  C21 A1L6L 8  
A1L6L C22 C8  C 0 1 Y N N N N N 5.943  4.244  14.931 0.049   0.612  1.439  C22 A1L6L 9  
A1L6L C23 C9  C 0 1 Y N N N N N 6.669  4.494  13.777 -1.331  0.674  1.460  C23 A1L6L 10 
A1L6L C25 C10 C 0 1 Y N N N N N 4.685  5.190  17.547 2.741   1.247  -0.427 C25 A1L6L 11 
A1L6L C26 C11 C 0 1 Y N N N N N 3.758  4.919  18.585 4.130   1.185  -0.580 C26 A1L6L 12 
A1L6L C27 C12 C 0 1 Y N N N N N 2.727  5.817  18.767 4.784   2.216  -1.276 C27 A1L6L 13 
A1L6L C31 C13 C 0 1 Y N N N N N 3.543  3.886  19.610 5.184   0.247  -0.171 C31 A1L6L 14 
A1L6L C35 C14 C 0 1 Y N N N N N 5.712  2.766  20.285 4.572   -0.971 1.916  C35 A1L6L 15 
A1L6L C36 C15 C 0 1 Y N N N N N 6.485  1.634  20.490 4.415   -2.144 2.626  C36 A1L6L 16 
A1L6L C37 C16 C 0 1 Y N N N N N 5.956  0.378  20.245 4.702   -3.359 2.034  C37 A1L6L 17 
A1L6L C38 C17 C 0 1 Y N N N N N 4.650  0.256  19.796 5.151   -3.408 0.719  C38 A1L6L 18 
A1L6L C39 C18 C 0 1 Y N N N N N 3.877  1.388  19.594 5.311   -2.236 -0.003 C39 A1L6L 19 
A1L6L C40 C19 C 0 1 Y N N N N N 1.710  3.576  21.470 7.691   0.174  -0.471 C40 A1L6L 20 
A1L6L C42 C20 C 0 1 Y N N N N N 2.257  2.591  22.322 7.987   -1.029 0.205  C42 A1L6L 21 
A1L6L C01 C21 C 0 1 Y N N N N N 9.328  5.535  7.545  -8.418  -0.373 -0.223 C01 A1L6L 22 
A1L6L C02 C22 C 0 1 Y N N N N N 9.682  4.476  6.724  -8.392  -0.202 -1.601 C02 A1L6L 23 
A1L6L C03 C23 C 0 1 Y N N N N N 8.886  4.139  5.639  -9.145  -1.027 -2.412 C03 A1L6L 24 
A1L6L C04 C24 C 0 1 Y N N N N N 7.736  4.864  5.377  -9.927  -2.024 -1.853 C04 A1L6L 25 
A1L6L C05 C25 C 0 1 Y N N N N N 7.378  5.924  6.196  -9.955  -2.196 -0.479 C05 A1L6L 26 
A1L6L C06 C26 C 0 1 Y N N N N N 8.176  6.261  7.280  -9.199  -1.377 0.336  C06 A1L6L 27 
A1L6L C08 C27 C 0 1 N N N N N N 11.407 6.296  8.452  -8.275  1.221  1.541  C08 A1L6L 28 
A1L6L C09 C28 C 0 1 N N N N N N 12.262 6.633  9.482  -7.569  2.043  2.359  C09 A1L6L 29 
A1L6L C20 C29 C 0 1 Y N N N N N 7.747  5.119  16.251 -0.008  0.116  -0.912 C20 A1L6L 30 
A1L6L C29 C30 C 0 1 Y N N N N N 3.525  7.123  17.003 2.746   3.233  -1.597 C29 A1L6L 31 
A1L6L C32 C31 C 0 1 Y N N N N N 2.383  4.297  20.299 6.354   0.776  -0.643 C32 A1L6L 32 
A1L6L C34 C32 C 0 1 Y N N N N N 4.404  2.645  19.843 5.016   -1.010 0.593  C34 A1L6L 33 
A1L6L C45 C33 C 0 1 Y N N N N N 0.390  3.777  21.935 8.884   0.686  -0.936 C45 A1L6L 34 
A1L6L C46 C34 C 0 1 N N N N N N -1.020 2.863  23.720 11.289  -0.007 -0.846 C46 A1L6L 35 
A1L6L F18 F1  F 0 1 N N N N N N 6.954  4.532  4.312  -10.664 -2.830 -2.649 F18 A1L6L 36 
A1L6L N07 N1  N 0 1 N N N N N N 10.174 5.875  8.678  -7.655  0.463  0.602  N07 A1L6L 37 
A1L6L N14 N2  N 0 1 N N N N N N 8.647  5.297  12.593 -3.451  0.525  0.313  N14 A1L6L 38 
A1L6L N28 N3  N 0 1 Y N N N N N 2.639  6.908  17.962 4.052   3.213  -1.764 N28 A1L6L 39 
A1L6L N30 N4  N 0 1 Y N N N N N 4.542  6.281  16.796 2.095   2.285  -0.950 N30 A1L6L 40 
A1L6L N41 N5  N 0 1 N N N N N N 4.093  -1.056 19.539 5.440   -4.639 0.125  N41 A1L6L 41 
A1L6L N43 N6  N 0 1 Y N N N N N 1.319  2.269  23.180 9.277   -1.221 0.146  N43 A1L6L 42 
A1L6L N44 N7  N 0 1 Y N N N N N 0.212  2.972  22.952 9.860   -0.164 -0.561 N44 A1L6L 43 
A1L6L O16 O2  O 0 1 N N N N N N 8.597  5.377  10.113 -5.776  -0.205 -0.382 O16 A1L6L 44 
A1L6L O24 O3  O 0 1 N N N N N N 5.746  4.294  17.343 2.071   0.273  0.233  O24 A1L6L 45 
A1L6L O33 O4  O 0 1 Y N N N N N 1.946  5.409  19.784 6.098   1.931  -1.288 O33 A1L6L 46 
A1L6L H1  H1  H 0 1 N N N N N N 12.451 6.781  11.609 -5.613  2.762  2.903  H1  A1L6L 47 
A1L6L H2  H2  H 0 1 N N N N N N 9.457  5.808  15.158 -1.949  0.008  -1.800 H2  A1L6L 48 
A1L6L H3  H3  H 0 1 N N N N N N 4.960  3.801  14.865 0.611   0.781  2.345  H3  A1L6L 49 
A1L6L H4  H4  H 0 1 N N N N N N 6.247  4.247  12.814 -1.847  0.892  2.383  H4  A1L6L 50 
A1L6L H5  H5  H 0 1 N N N N N N 6.130  3.745  20.470 4.346   -0.023 2.382  H5  A1L6L 51 
A1L6L H6  H6  H 0 1 N N N N N N 7.502  1.732  20.841 4.068   -2.112 3.648  H6  A1L6L 52 
A1L6L H7  H7  H 0 1 N N N N N N 6.559  -0.504 20.403 4.578   -4.274 2.595  H7  A1L6L 53 
A1L6L H8  H8  H 0 1 N N N N N N 2.861  1.290  19.241 5.660   -2.271 -1.024 H8  A1L6L 54 
A1L6L H9  H9  H 0 1 N N N N N N 3.255  2.182  22.276 7.271   -1.678 0.687  H9  A1L6L 55 
A1L6L H10 H10 H 0 1 N N N N N N 10.580 3.912  6.929  -7.782  0.575  -2.037 H10 A1L6L 56 
A1L6L H11 H11 H 0 1 N N N N N N 9.163  3.313  5.000  -9.124  -0.895 -3.484 H11 A1L6L 57 
A1L6L H12 H12 H 0 1 N N N N N N 6.479  6.487  5.991  -10.566 -2.973 -0.045 H12 A1L6L 58 
A1L6L H13 H13 H 0 1 N N N N N N 7.900  7.088  7.917  -9.221  -1.511 1.407  H13 A1L6L 59 
A1L6L H14 H14 H 0 1 N N N N N N 11.755 6.379  7.433  -9.349  1.169  1.639  H14 A1L6L 60 
A1L6L H15 H15 H 0 1 N N N N N N 13.266 6.975  9.276  -8.084  2.637  3.099  H15 A1L6L 61 
A1L6L H16 H16 H 0 1 N N N N N N 8.171  5.357  17.215 0.509   -0.102 -1.835 H16 A1L6L 62 
A1L6L H17 H17 H 0 1 N N N N N N 3.424  7.996  16.375 2.185   4.059  -2.007 H17 A1L6L 63 
A1L6L H18 H18 H 0 1 N N N N N N -0.335 4.466  21.528 9.012   1.600  -1.497 H18 A1L6L 64 
A1L6L H19 H19 H 0 1 N N N N N N -0.893 2.112  24.514 11.761  0.553  -0.039 H19 A1L6L 65 
A1L6L H20 H20 H 0 1 N N N N N N -1.258 3.837  24.172 11.753  -0.990 -0.926 H20 A1L6L 66 
A1L6L H21 H21 H 0 1 N N N N N N -1.841 2.557  23.055 11.415  0.532  -1.785 H21 A1L6L 67 
A1L6L H22 H22 H 0 1 N N N N N N 8.195  4.988  11.756 -3.973  -0.036 -0.281 H22 A1L6L 68 
A1L6L H23 H23 H 0 1 N N N N N N 4.781  -1.755 19.735 5.329   -5.459 0.630  H23 A1L6L 69 
A1L6L H24 H24 H 0 1 N N N N N N 3.295  -1.200 20.125 5.754   -4.673 -0.792 H24 A1L6L 70 
# 
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 
A1L6L F18 C04 SING N N 1  
A1L6L C04 C03 DOUB Y N 2  
A1L6L C04 C05 SING Y N 3  
A1L6L C03 C02 SING Y N 4  
A1L6L C05 C06 DOUB Y N 5  
A1L6L C02 C01 DOUB Y N 6  
A1L6L C06 C01 SING Y N 7  
A1L6L C01 N07 SING N N 8  
A1L6L C08 N07 SING N N 9  
A1L6L C08 C09 DOUB N N 10 
A1L6L N07 C12 SING N N 11 
A1L6L C09 C10 SING N N 12 
A1L6L C12 O16 DOUB N N 13 
A1L6L C12 C11 SING N N 14 
A1L6L C10 C11 DOUB N N 15 
A1L6L C11 C13 SING N N 16 
A1L6L C13 N14 SING N N 17 
A1L6L C13 O17 DOUB N N 18 
A1L6L N14 C15 SING N N 19 
A1L6L C23 C15 DOUB Y N 20 
A1L6L C23 C22 SING Y N 21 
A1L6L C15 C19 SING Y N 22 
A1L6L C22 C21 DOUB Y N 23 
A1L6L C19 C20 DOUB Y N 24 
A1L6L C21 C20 SING Y N 25 
A1L6L C21 O24 SING N N 26 
A1L6L N30 C29 DOUB Y N 27 
A1L6L N30 C25 SING Y N 28 
A1L6L C29 N28 SING Y N 29 
A1L6L O24 C25 SING N N 30 
A1L6L C25 C26 DOUB Y N 31 
A1L6L N28 C27 DOUB Y N 32 
A1L6L C26 C27 SING Y N 33 
A1L6L C26 C31 SING Y N 34 
A1L6L C27 O33 SING Y N 35 
A1L6L N41 C38 SING N N 36 
A1L6L C39 C38 DOUB Y N 37 
A1L6L C39 C34 SING Y N 38 
A1L6L C31 C34 SING N N 39 
A1L6L C31 C32 DOUB Y N 40 
A1L6L O33 C32 SING Y N 41 
A1L6L C38 C37 SING Y N 42 
A1L6L C34 C35 DOUB Y N 43 
A1L6L C37 C36 DOUB Y N 44 
A1L6L C35 C36 SING Y N 45 
A1L6L C32 C40 SING N N 46 
A1L6L C40 C45 DOUB Y N 47 
A1L6L C40 C42 SING Y N 48 
A1L6L C45 N44 SING Y N 49 
A1L6L C42 N43 DOUB Y N 50 
A1L6L N44 N43 SING Y N 51 
A1L6L N44 C46 SING N N 52 
A1L6L C10 H1  SING N N 53 
A1L6L C19 H2  SING N N 54 
A1L6L C22 H3  SING N N 55 
A1L6L C23 H4  SING N N 56 
A1L6L C35 H5  SING N N 57 
A1L6L C36 H6  SING N N 58 
A1L6L C37 H7  SING N N 59 
A1L6L C39 H8  SING N N 60 
A1L6L C42 H9  SING N N 61 
A1L6L C02 H10 SING N N 62 
A1L6L C03 H11 SING N N 63 
A1L6L C05 H12 SING N N 64 
A1L6L C06 H13 SING N N 65 
A1L6L C08 H14 SING N N 66 
A1L6L C09 H15 SING N N 67 
A1L6L C20 H16 SING N N 68 
A1L6L C29 H17 SING N N 69 
A1L6L C45 H18 SING N N 70 
A1L6L C46 H19 SING N N 71 
A1L6L C46 H20 SING N N 72 
A1L6L C46 H21 SING N N 73 
A1L6L N14 H22 SING N N 74 
A1L6L N41 H23 SING N N 75 
A1L6L N41 H24 SING N N 76 
# 
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 
A1L6L InChI            InChI                1.06  "InChI=1S/C34H24FN7O4/c1-41-18-21(17-39-41)30-28(20-4-2-5-23(36)16-20)29-32(37-19-38-33(29)46-30)45-26-13-9-24(10-14-26)40-31(43)27-6-3-15-42(34(27)44)25-11-7-22(35)8-12-25/h2-19H,36H2,1H3,(H,40,43)" 
A1L6L InChIKey         InChI                1.06  NCGOROUZONSZHC-UHFFFAOYSA-N                                                                                                                                                                             
A1L6L SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cn1)c2oc3ncnc(Oc4ccc(NC(=O)C5=CC=CN(C5=O)c6ccc(F)cc6)cc4)c3c2c7cccc(N)c7"                                                                                                                        
A1L6L SMILES           CACTVS               3.385 "Cn1cc(cn1)c2oc3ncnc(Oc4ccc(NC(=O)C5=CC=CN(C5=O)c6ccc(F)cc6)cc4)c3c2c7cccc(N)c7"                                                                                                                        
A1L6L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2c(c3c(o2)ncnc3Oc4ccc(cc4)NC(=O)C5=CC=CN(C5=O)c6ccc(cc6)F)c7cccc(c7)N"                                                                                                                      
A1L6L SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cc(cn1)c2c(c3c(o2)ncnc3Oc4ccc(cc4)NC(=O)C5=CC=CN(C5=O)c6ccc(cc6)F)c7cccc(c7)N"                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1L6L 
_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]-1-(4-fluorophenyl)-2-oxidanylidene-pyridine-3-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 
A1L6L "Create component" 2024-12-02 PDBJ 
A1L6L "Initial release"  2025-10-08 RCSB 
# 
