data_A1L57
# 
_chem_comp.id                                    A1L57 
_chem_comp.name                                  "~{N}-[(~{E},2~{S})-4-cyclopropyl-1-[(6-ethoxypyridin-3-yl)amino]-1-oxidanylidene-but-3-en-2-yl]-4-(pyridin-4-ylamino)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-22 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        457.524 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L57 
_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        9KLB 
_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 
A1L57 C12 C1  C 0 1 N N S N N N 4.864  13.736 20.858 1.087   1.172  -0.427 C12 A1L57 1  
A1L57 C13 C2  C 0 1 N N N N N N 5.244  12.607 21.852 1.393   2.369  0.434  C13 A1L57 2  
A1L57 C14 C3  C 0 1 N N N N N N 6.659  12.091 21.786 1.388   3.571  -0.088 C14 A1L57 3  
A1L57 C15 C4  C 0 1 N N N N N N 6.921  10.863 22.584 1.695   4.768  0.774  C15 A1L57 4  
A1L57 C16 C5  C 0 1 N N N N N N 8.018  10.875 23.633 2.898   5.630  0.384  C16 A1L57 5  
A1L57 C17 C6  C 0 1 N N N N N N 6.562  10.893 24.065 1.478   6.154  0.161  C17 A1L57 6  
A1L57 O10 O1  O 0 1 N N N N N N 4.622  16.366 19.821 -1.382  1.942  -1.193 O10 A1L57 7  
A1L57 C18 C7  C 0 1 N N N N N N 3.302  13.740 20.712 2.214   0.177  -0.325 C18 A1L57 8  
A1L57 C22 C8  C 0 1 Y N N N N N 0.289  13.762 20.165 4.332   -1.731 -0.662 C22 A1L57 9  
A1L57 C23 C9  C 0 1 Y N N N N N -1.052 13.631 19.943 5.414   -2.574 -0.478 C23 A1L57 10 
A1L57 C24 C10 C 0 1 Y N N N N N -1.526 12.709 19.009 6.647   -2.030 -0.144 C24 A1L57 11 
A1L57 C26 C11 C 0 1 N N N N N N -3.765 12.142 19.904 8.956   -2.231 0.382  C26 A1L57 12 
A1L57 C27 C12 C 0 1 N N N N N N -4.156 13.219 20.937 10.033  -3.305 0.546  C27 A1L57 13 
A1L57 C01 C13 C 0 1 Y N N N N N 4.573  23.028 24.581 -8.247  -1.426 -1.663 C01 A1L57 14 
A1L57 C02 C14 C 0 1 Y N N N N N 5.281  22.008 23.950 -7.114  -1.416 -0.876 C02 A1L57 15 
A1L57 C03 C15 C 0 1 Y N N N N N 6.696  22.029 23.945 -7.253  -1.403 0.511  C03 A1L57 16 
A1L57 C05 C16 C 0 1 Y N N N N N 6.927  19.844 22.707 -4.952  -0.800 0.908  C05 A1L57 17 
A1L57 C06 C17 C 0 1 Y N N N N N 7.281  18.560 23.137 -4.997  0.269  0.016  C06 A1L57 18 
A1L57 C07 C18 C 0 1 Y N N N N N 6.750  17.415 22.548 -3.829  0.857  -0.414 C07 A1L57 19 
A1L57 C08 C19 C 0 1 Y N N N N N 5.835  17.462 21.504 -2.598  0.380  0.044  C08 A1L57 20 
A1L57 C09 C20 C 0 1 N N N N N N 5.262  16.253 20.869 -1.344  1.008  -0.415 C09 A1L57 21 
A1L57 C21 C21 C 0 1 Y N N N N N 1.244  12.992 19.448 4.527   -0.360 -0.510 C21 A1L57 22 
A1L57 C29 C22 C 0 1 Y N N N N N 0.677  12.082 18.527 5.788   0.111  -0.175 C29 A1L57 23 
A1L57 C30 C23 C 0 1 Y N N N N N 5.482  18.747 21.081 -2.556  -0.693 0.939  C30 A1L57 24 
A1L57 C31 C24 C 0 1 Y N N N N N 6.003  19.895 21.659 -3.727  -1.273 1.370  C31 A1L57 25 
A1L57 C32 C25 C 0 1 Y N N N N N 7.318  23.095 24.602 -8.541  -1.401 1.047  C32 A1L57 26 
A1L57 C33 C26 C 0 1 Y N N N N N 6.528  24.068 25.208 -9.622  -1.412 0.191  C33 A1L57 27 
A1L57 N04 N1  N 0 1 N N N N N N 7.439  21.011 23.309 -6.134  -1.392 1.341  N04 A1L57 28 
A1L57 N11 N2  N 0 1 N N N N N N 5.379  14.976 21.434 -0.158  0.548  0.029  N11 A1L57 29 
A1L57 N20 N3  N 0 1 N N N N N N 2.607  13.102 19.676 3.461   0.532  -0.692 N20 A1L57 30 
A1L57 N28 N4  N 0 1 Y N N N N N -0.658 11.934 18.286 6.794   -0.724 -0.002 N28 A1L57 31 
A1L57 N34 N5  N 0 1 Y N N N N N 5.178  24.056 25.213 -9.449  -1.424 -1.118 N34 A1L57 32 
A1L57 O19 O2  O 0 1 N N N N N N 2.693  14.328 21.603 1.999   -0.942 0.089  O19 A1L57 33 
A1L57 O25 O3  O 0 1 N N N N N N -2.905 12.625 18.814 7.714   -2.850 0.039  O25 A1L57 34 
A1L57 H1  H1  H 0 1 N N N N N N 5.323  13.537 19.878 0.975   1.489  -1.464 H1  A1L57 35 
A1L57 H2  H2  H 0 1 N N N N N N 4.529  12.210 22.557 1.617   2.237  1.483  H2  A1L57 36 
A1L57 H3  H3  H 0 1 N N N N N N 7.426  12.577 21.202 1.165   3.703  -1.136 H3  A1L57 37 
A1L57 H4  H4  H 0 1 N N N N N N 6.757  9.903  22.072 1.484   4.649  1.837  H4  A1L57 38 
A1L57 H5  H5  H 0 1 N N N N N N 8.629  9.976  23.799 3.479   6.077  1.191  H5  A1L57 39 
A1L57 H6  H6  H 0 1 N N N N N N 8.641  11.772 23.766 3.468   5.330  -0.495 H6  A1L57 40 
A1L57 H7  H7  H 0 1 N N N N N N 6.131  11.803 24.509 1.113   6.199  -0.865 H7  A1L57 41 
A1L57 H8  H8  H 0 1 N N N N N N 6.118  10.007 24.542 1.124   6.946  0.821  H8  A1L57 42 
A1L57 H9  H9  H 0 1 N N N N N N 0.633  14.469 20.905 3.361   -2.126 -0.923 H9  A1L57 43 
A1L57 H10 H10 H 0 1 N N N N N N -1.750 14.245 20.494 5.300   -3.642 -0.592 H10 A1L57 44 
A1L57 H11 H11 H 0 1 N N N N N N -4.688 11.740 19.461 8.843   -1.684 1.318  H11 A1L57 45 
A1L57 H12 H12 H 0 1 N N N N N N -3.231 11.338 20.432 9.248   -1.541 -0.410 H12 A1L57 46 
A1L57 H13 H13 H 0 1 N N N N N N -4.796 12.770 21.711 9.740   -3.995 1.337  H13 A1L57 47 
A1L57 H14 H14 H 0 1 N N N N N N -3.247 13.626 21.404 10.145  -3.853 -0.390 H14 A1L57 48 
A1L57 H15 H15 H 0 1 N N N N N N -4.704 14.029 20.433 10.980  -2.833 0.807  H15 A1L57 49 
A1L57 H16 H16 H 0 1 N N N N N N 3.494  22.995 24.564 -8.149  -1.431 -2.738 H16 A1L57 50 
A1L57 H17 H17 H 0 1 N N N N N N 4.751  21.202 23.465 -6.134  -1.418 -1.329 H17 A1L57 51 
A1L57 H18 H18 H 0 1 N N N N N N 7.986  18.454 23.948 -5.948  0.636  -0.338 H18 A1L57 52 
A1L57 H19 H19 H 0 1 N N N N N N 7.063  16.450 22.919 -3.865  1.685  -1.106 H19 A1L57 53 
A1L57 H20 H20 H 0 1 N N N N N N 1.355  11.453 17.969 5.947   1.172  -0.055 H20 A1L57 54 
A1L57 H21 H21 H 0 1 N N N N N N 4.775  18.850 20.271 -1.606  -1.064 1.296  H21 A1L57 55 
A1L57 H22 H22 H 0 1 N N N N N N 5.685  20.858 21.288 -3.696  -2.102 2.062  H22 A1L57 56 
A1L57 H23 H23 H 0 1 N N N N N N 8.395  23.163 24.639 -8.689  -1.391 2.116  H23 A1L57 57 
A1L57 H24 H24 H 0 1 N N N N N N 7.028  24.886 25.707 -10.623 -1.411 0.596  H24 A1L57 58 
A1L57 H25 H25 H 0 1 N N N N N N 8.432  21.130 23.283 -6.179  -1.798 2.221  H25 A1L57 59 
A1L57 H26 H26 H 0 1 N N N N N N 5.858  14.907 22.309 -0.128  -0.197 0.649  H26 A1L57 60 
A1L57 H27 H27 H 0 1 N N N N N N 3.185  12.656 18.993 3.622   1.406  -1.083 H27 A1L57 61 
# 
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 
A1L57 N28 C29 DOUB Y N 1  
A1L57 N28 C24 SING Y N 2  
A1L57 C29 C21 SING Y N 3  
A1L57 O25 C24 SING N N 4  
A1L57 O25 C26 SING N N 5  
A1L57 C24 C23 DOUB Y N 6  
A1L57 C21 N20 SING N N 7  
A1L57 C21 C22 DOUB Y N 8  
A1L57 N20 C18 SING N N 9  
A1L57 O10 C09 DOUB N N 10 
A1L57 C26 C27 SING N N 11 
A1L57 C23 C22 SING Y N 12 
A1L57 C18 C12 SING N N 13 
A1L57 C18 O19 DOUB N N 14 
A1L57 C12 N11 SING N N 15 
A1L57 C12 C13 SING N N 16 
A1L57 C09 N11 SING N N 17 
A1L57 C09 C08 SING N N 18 
A1L57 C30 C08 DOUB Y N 19 
A1L57 C30 C31 SING Y N 20 
A1L57 C08 C07 SING Y N 21 
A1L57 C31 C05 DOUB Y N 22 
A1L57 C14 C13 DOUB N E 23 
A1L57 C14 C15 SING N N 24 
A1L57 C07 C06 DOUB Y N 25 
A1L57 C15 C16 SING N N 26 
A1L57 C15 C17 SING N N 27 
A1L57 C05 C06 SING Y N 28 
A1L57 C05 N04 SING N N 29 
A1L57 N04 C03 SING N N 30 
A1L57 C16 C17 SING N N 31 
A1L57 C03 C02 DOUB Y N 32 
A1L57 C03 C32 SING Y N 33 
A1L57 C02 C01 SING Y N 34 
A1L57 C01 N34 DOUB Y N 35 
A1L57 C32 C33 DOUB Y N 36 
A1L57 C33 N34 SING Y N 37 
A1L57 C12 H1  SING N N 38 
A1L57 C13 H2  SING N N 39 
A1L57 C14 H3  SING N N 40 
A1L57 C15 H4  SING N N 41 
A1L57 C16 H5  SING N N 42 
A1L57 C16 H6  SING N N 43 
A1L57 C17 H7  SING N N 44 
A1L57 C17 H8  SING N N 45 
A1L57 C22 H9  SING N N 46 
A1L57 C23 H10 SING N N 47 
A1L57 C26 H11 SING N N 48 
A1L57 C26 H12 SING N N 49 
A1L57 C27 H13 SING N N 50 
A1L57 C27 H14 SING N N 51 
A1L57 C27 H15 SING N N 52 
A1L57 C01 H16 SING N N 53 
A1L57 C02 H17 SING N N 54 
A1L57 C06 H18 SING N N 55 
A1L57 C07 H19 SING N N 56 
A1L57 C29 H20 SING N N 57 
A1L57 C30 H21 SING N N 58 
A1L57 C31 H22 SING N N 59 
A1L57 C32 H23 SING N N 60 
A1L57 C33 H24 SING N N 61 
A1L57 N04 H25 SING N N 62 
A1L57 N11 H26 SING N N 63 
A1L57 N20 H27 SING N N 64 
# 
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 
A1L57 InChI            InChI                1.06  "InChI=1S/C26H27N5O3/c1-2-34-24-12-10-22(17-28-24)30-26(33)23(11-5-18-3-4-18)31-25(32)19-6-8-20(9-7-19)29-21-13-15-27-16-14-21/h5-18,23H,2-4H2,1H3,(H,27,29)(H,30,33)(H,31,32)/b11-5+/t23-/m0/s1" 
A1L57 InChIKey         InChI                1.06  XICBBLMNLVMJEC-ZIGLLSCRSA-N                                                                                                                                                                       
A1L57 SMILES_CANONICAL CACTVS               3.385 "CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(Nc3ccncc3)cc2)/C=C/C4CC4)cn1"                                                                                                                                  
A1L57 SMILES           CACTVS               3.385 "CCOc1ccc(NC(=O)[CH](NC(=O)c2ccc(Nc3ccncc3)cc2)C=CC4CC4)cn1"                                                                                                                                      
A1L57 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(cn1)NC(=O)[C@H](/C=C/C2CC2)NC(=O)c3ccc(cc3)Nc4ccncc4"                                                                                                                                   
A1L57 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOc1ccc(cn1)NC(=O)C(C=CC2CC2)NC(=O)c3ccc(cc3)Nc4ccncc4"                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1L57 
_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}-[(~{E},2~{S})-4-cyclopropyl-1-[(6-ethoxypyridin-3-yl)amino]-1-oxidanylidene-but-3-en-2-yl]-4-(pyridin-4-ylamino)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L57 "Create component" 2024-11-22 PDBJ 
A1L57 "Initial release"  2025-05-21 RCSB 
# 
