data_A1L58
# 
_chem_comp.id                                    A1L58 
_chem_comp.name                                  "~{N}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(pyridin-4-ylamino)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H36 N6 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                        516.635 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L58 
_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        9KLC 
_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 
A1L58 C11 C1  C 0 1 N N S N N N -8.078  12.188 120.563 0.400   1.447  0.398  C11 A1L58 1  
A1L58 C12 C2  C 0 1 N N N N N N -8.341  10.833 119.774 0.543   2.758  -0.378 C12 A1L58 2  
A1L58 C13 C3  C 0 1 N N N N N N -9.785  10.683 119.239 1.827   3.469  0.053  C13 A1L58 3  
A1L58 C14 C4  C 0 1 N N N N N N -10.042 9.376  118.437 1.970   4.779  -0.723 C14 A1L58 4  
A1L58 C21 C5  C 0 1 Y N N N N N -2.494  11.059 123.455 -4.632  -1.154 -0.009 C21 A1L58 5  
A1L58 C22 C6  C 0 1 Y N N N N N -1.567  11.507 122.517 -5.733  -0.347 -0.267 C22 A1L58 6  
A1L58 C29 C7  C 0 1 N N N N N N -0.850  14.306 124.573 -9.625  -1.960 -0.864 C29 A1L58 7  
A1L58 C30 C8  C 0 1 N N N N N N -0.385  13.881 123.156 -9.072  -0.742 -1.608 C30 A1L58 8  
A1L58 C33 C9  C 0 1 Y N N N N N -11.453 15.564 119.748 3.584   -1.246 -0.720 C33 A1L58 9  
A1L58 C34 C10 C 0 1 Y N N N N N -12.137 16.553 119.052 4.613   -2.097 -1.071 C34 A1L58 10 
A1L58 C01 C11 C 0 1 Y N N N N N -11.288 21.898 117.557 9.677   -1.298 -1.568 C01 A1L58 11 
A1L58 C02 C12 C 0 1 Y N N N N N -10.985 20.589 117.922 8.499   -1.042 -0.899 C02 A1L58 12 
A1L58 C03 C13 C 0 1 Y N N N N N -9.827  19.962 117.410 8.453   -1.216 0.484  C03 A1L58 13 
A1L58 C05 C14 C 0 1 Y N N N N N -10.068 17.594 118.397 6.043   -1.055 0.556  C05 A1L58 14 
A1L58 C06 C15 C 0 1 Y N N N N N -9.391  16.584 119.106 5.014   -0.199 0.919  C06 A1L58 15 
A1L58 C07 C16 C 0 1 Y N N N N N -10.061 15.560 119.802 3.779   -0.289 0.277  C07 A1L58 16 
A1L58 C08 C17 C 0 1 N N N N N N -9.321  14.469 120.546 2.680   0.627  0.650  C08 A1L58 17 
A1L58 C15 C18 C 0 1 N N N N N N -11.453 9.294  117.853 3.254   5.490  -0.291 C15 A1L58 18 
A1L58 C16 C19 C 0 1 N N N N N N -6.481  12.370 120.648 -0.923  0.807  0.064  C16 A1L58 19 
A1L58 C19 C20 C 0 1 Y N N N N N -4.334  11.640 121.947 -3.304  0.823  0.122  C19 A1L58 20 
A1L58 C20 C21 C 0 1 Y N N N N N -3.857  11.128 123.161 -3.396  -0.565 0.192  C20 A1L58 21 
A1L58 C24 C22 C 0 1 N N N N N N 0.548   12.652 123.000 -8.043  -0.033 -0.723 C24 A1L58 22 
A1L58 C25 C23 C 0 1 N N N N N N 1.426   12.549 124.233 -8.707  0.366  0.598  C25 A1L58 23 
A1L58 C26 C24 C 0 1 N N N N N N 0.650   12.530 125.531 -9.270  -0.884 1.278  C26 A1L58 24 
A1L58 C28 C25 C 0 1 N N N N N N -1.099  13.522 126.909 -10.913 -2.650 1.066  C28 A1L58 25 
A1L58 C32 C26 C 0 1 Y N N N N N -3.297  12.058 121.052 -4.445  1.564  -0.146 C32 A1L58 26 
A1L58 C35 C27 C 0 1 Y N N N N N -11.469 17.555 118.381 5.838   -2.005 -0.438 C35 A1L58 27 
A1L58 C36 C28 C 0 1 Y N N N N N -9.032  20.735 116.549 9.610   -1.644 1.135  C36 A1L58 28 
A1L58 C37 C29 C 0 1 Y N N N N N -9.415  22.041 116.242 10.748  -1.878 0.393  C37 A1L58 29 
A1L58 N04 N1  N 0 1 N N N N N N -9.398  18.634 117.702 7.282   -0.969 1.196  N04 A1L58 30 
A1L58 N10 N2  N 0 1 N N N N N N -8.797  13.312 119.909 1.488   0.539  0.028  N10 A1L58 31 
A1L58 N18 N3  N 0 1 N N N N N N -5.726  11.696 121.645 -2.073  1.464  0.319  N18 A1L58 32 
A1L58 N27 N4  N 0 1 N N N N N N -0.159  13.749 125.782 -10.250 -1.526 0.392  N27 A1L58 33 
A1L58 N31 N5  N 0 1 Y N N N N N -1.984  11.998 121.299 -5.608  0.968  -0.327 N31 A1L58 34 
A1L58 N38 N6  N 0 1 Y N N N N N -10.531 22.632 116.734 10.750  -1.706 -0.916 N38 A1L58 35 
A1L58 O09 O1  O 0 1 N N N N N N -9.162  14.579 121.763 2.852   1.461  1.519  O09 A1L58 36 
A1L58 O17 O2  O 0 1 N N N N N N -5.933  13.072 119.813 -0.954  -0.298 -0.434 O17 A1L58 37 
A1L58 O23 O3  O 0 1 N N N N N N -0.196  11.431 122.797 -6.950  -0.915 -0.461 O23 A1L58 38 
A1L58 H1  H1  H 0 1 N N N N N N -8.456  12.063 121.588 0.445   1.651  1.468  H1  A1L58 39 
A1L58 H2  H2  H 0 1 N N N N N N -8.135  9.992  120.453 0.587   2.545  -1.446 H2  A1L58 40 
A1L58 H3  H3  H 0 1 N N N N N N -7.650  10.791 118.919 -0.315  3.398  -0.171 H3  A1L58 41 
A1L58 H4  H4  H 0 1 N N N N N N -9.998  11.538 118.580 1.783   3.682  1.122  H4  A1L58 42 
A1L58 H5  H5  H 0 1 N N N N N N -10.473 10.701 120.097 2.684   2.828  -0.154 H5  A1L58 43 
A1L58 H6  H6  H 0 1 N N N N N N -9.892  8.518  119.109 2.014   4.566  -1.791 H6  A1L58 44 
A1L58 H7  H7  H 0 1 N N N N N N -9.318  9.325  117.610 1.113   5.420  -0.515 H7  A1L58 45 
A1L58 H8  H8  H 0 1 N N N N N N -2.161  10.661 124.402 -4.740  -2.227 0.038  H8  A1L58 46 
A1L58 H9  H9  H 0 1 N N N N N N -0.752  15.400 124.626 -10.368 -2.459 -1.486 H9  A1L58 47 
A1L58 H10 H10 H 0 1 N N N N N N 0.143   14.742 122.720 -8.595  -1.066 -2.533 H10 A1L58 48 
A1L58 H11 H11 H 0 1 N N N N N N -12.008 14.788 120.254 2.629   -1.319 -1.220 H11 A1L58 49 
A1L58 H12 H12 H 0 1 N N N N N N -13.217 16.536 119.036 4.460   -2.837 -1.842 H12 A1L58 50 
A1L58 H13 H13 H 0 1 N N N N N N -12.184 22.346 117.961 9.722   -1.166 -2.638 H13 A1L58 51 
A1L58 H14 H14 H 0 1 N N N N N N -11.636 20.053 118.597 7.624   -0.712 -1.439 H14 A1L58 52 
A1L58 H15 H15 H 0 1 N N N N N N -8.311  16.595 119.117 5.170   0.540  1.691  H15 A1L58 53 
A1L58 H16 H16 H 0 1 N N N N N N -11.568 8.350  117.301 3.356   6.424  -0.844 H16 A1L58 54 
A1L58 H17 H17 H 0 1 N N N N N N -12.190 9.333  118.669 3.210   5.703  0.777  H17 A1L58 55 
A1L58 H18 H18 H 0 1 N N N N N N -11.617 10.140 117.170 4.111   4.850  -0.499 H18 A1L58 56 
A1L58 H19 H19 H 0 1 N N N N N N -4.568  10.775 123.894 -2.524  -1.167 0.400  H19 A1L58 57 
A1L58 H20 H20 H 0 1 N N N N N N 1.196   12.830 122.129 -7.679  0.859  -1.231 H20 A1L58 58 
A1L58 H21 H21 H 0 1 N N N N N N 2.013   11.621 124.165 -7.968  0.833  1.250  H21 A1L58 59 
A1L58 H22 H22 H 0 1 N N N N N N 2.107   13.413 124.248 -9.516  1.069  0.401  H22 A1L58 60 
A1L58 H23 H23 H 0 1 N N N N N N -0.029  11.665 125.513 -8.458  -1.581 1.487  H23 A1L58 61 
A1L58 H24 H24 H 0 1 N N N N N N 1.366   12.417 126.358 -9.756  -0.602 2.212  H24 A1L58 62 
A1L58 H25 H25 H 0 1 N N N N N N -0.549  13.115 127.770 -10.178 -3.424 1.291  H25 A1L58 63 
A1L58 H26 H26 H 0 1 N N N N N N -1.569  14.475 127.192 -11.367 -2.301 1.994  H26 A1L58 64 
A1L58 H27 H27 H 0 1 N N N N N N -1.876  12.808 126.600 -11.685 -3.060 0.415  H27 A1L58 65 
A1L58 H28 H28 H 0 1 N N N N N N -3.602  12.456 120.095 -4.383  2.641  -0.202 H28 A1L58 66 
A1L58 H29 H29 H 0 1 N N N N N N -12.025 18.309 117.844 6.641   -2.670 -0.720 H29 A1L58 67 
A1L58 H30 H30 H 0 1 N N N N N N -8.129  20.321 116.126 9.614   -1.790 2.205  H30 A1L58 68 
A1L58 H31 H31 H 0 1 N N N N N N -8.787  22.613 115.575 11.649  -2.208 0.888  H31 A1L58 69 
A1L58 H32 H32 H 0 1 N N N N N N -8.486  18.400 117.366 7.327   -0.737 2.137  H32 A1L58 70 
A1L58 H33 H33 H 0 1 N N N N N N -8.925  13.248 118.919 1.351   -0.126 -0.665 H33 A1L58 71 
A1L58 H34 H34 H 0 1 N N N N N N -6.288  11.147 122.263 -2.048  2.379  0.639  H34 A1L58 72 
A1L58 H35 H35 H 0 1 N N N N N N -1.911  14.029 124.657 -8.811  -2.651 -0.645 H35 A1L58 73 
A1L58 H36 H36 H 0 1 N N N N N N -1.292  13.672 122.570 -9.887  -0.057 -1.840 H36 A1L58 74 
# 
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 
A1L58 C37 C36 DOUB Y N 1  
A1L58 C37 N38 SING Y N 2  
A1L58 C36 C03 SING Y N 3  
A1L58 N38 C01 DOUB Y N 4  
A1L58 C03 N04 SING N N 5  
A1L58 C03 C02 DOUB Y N 6  
A1L58 C01 C02 SING Y N 7  
A1L58 N04 C05 SING N N 8  
A1L58 C15 C14 SING N N 9  
A1L58 C35 C05 DOUB Y N 10 
A1L58 C35 C34 SING Y N 11 
A1L58 C05 C06 SING Y N 12 
A1L58 C14 C13 SING N N 13 
A1L58 C34 C33 DOUB Y N 14 
A1L58 C06 C07 DOUB Y N 15 
A1L58 C13 C12 SING N N 16 
A1L58 C33 C07 SING Y N 17 
A1L58 C12 C11 SING N N 18 
A1L58 C07 C08 SING N N 19 
A1L58 O17 C16 DOUB N N 20 
A1L58 N10 C08 SING N N 21 
A1L58 N10 C11 SING N N 22 
A1L58 C08 O09 DOUB N N 23 
A1L58 C11 C16 SING N N 24 
A1L58 C16 N18 SING N N 25 
A1L58 C32 N31 DOUB Y N 26 
A1L58 C32 C19 SING Y N 27 
A1L58 N31 C22 SING Y N 28 
A1L58 N18 C19 SING N N 29 
A1L58 C19 C20 DOUB Y N 30 
A1L58 C22 O23 SING N N 31 
A1L58 C22 C21 DOUB Y N 32 
A1L58 O23 C24 SING N N 33 
A1L58 C24 C30 SING N N 34 
A1L58 C24 C25 SING N N 35 
A1L58 C30 C29 SING N N 36 
A1L58 C20 C21 SING Y N 37 
A1L58 C25 C26 SING N N 38 
A1L58 C29 N27 SING N N 39 
A1L58 C26 N27 SING N N 40 
A1L58 N27 C28 SING N N 41 
A1L58 C11 H1  SING N N 42 
A1L58 C12 H2  SING N N 43 
A1L58 C12 H3  SING N N 44 
A1L58 C13 H4  SING N N 45 
A1L58 C13 H5  SING N N 46 
A1L58 C14 H6  SING N N 47 
A1L58 C14 H7  SING N N 48 
A1L58 C21 H8  SING N N 49 
A1L58 C29 H9  SING N N 50 
A1L58 C30 H10 SING N N 51 
A1L58 C33 H11 SING N N 52 
A1L58 C34 H12 SING N N 53 
A1L58 C01 H13 SING N N 54 
A1L58 C02 H14 SING N N 55 
A1L58 C06 H15 SING N N 56 
A1L58 C15 H16 SING N N 57 
A1L58 C15 H17 SING N N 58 
A1L58 C15 H18 SING N N 59 
A1L58 C20 H19 SING N N 60 
A1L58 C24 H20 SING N N 61 
A1L58 C25 H21 SING N N 62 
A1L58 C25 H22 SING N N 63 
A1L58 C26 H23 SING N N 64 
A1L58 C26 H24 SING N N 65 
A1L58 C28 H25 SING N N 66 
A1L58 C28 H26 SING N N 67 
A1L58 C28 H27 SING N N 68 
A1L58 C32 H28 SING N N 69 
A1L58 C35 H29 SING N N 70 
A1L58 C36 H30 SING N N 71 
A1L58 C37 H31 SING N N 72 
A1L58 N04 H32 SING N N 73 
A1L58 N10 H33 SING N N 74 
A1L58 N18 H34 SING N N 75 
A1L58 C29 H35 SING N N 76 
A1L58 C30 H36 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 
A1L58 InChI            InChI                1.06  "InChI=1S/C29H36N6O3/c1-3-4-8-26(34-28(36)21-6-5-7-23(19-21)32-22-11-15-30-16-12-22)29(37)33-24-9-10-27(31-20-24)38-25-13-17-35(2)18-14-25/h5-7,9-12,15-16,19-20,25-26H,3-4,8,13-14,17-18H2,1-2H3,(H,30,32)(H,33,37)(H,34,36)/t26-/m0/s1" 
A1L58 InChIKey         InChI                1.06  AGGUHEVKATZJAQ-SANMLTNESA-N                                                                                                                                                                                                               
A1L58 SMILES_CANONICAL CACTVS               3.385 "CCCC[C@H](NC(=O)c1cccc(Nc2ccncc2)c1)C(=O)Nc3ccc(OC4CCN(C)CC4)nc3"                                                                                                                                                                        
A1L58 SMILES           CACTVS               3.385 "CCCC[CH](NC(=O)c1cccc(Nc2ccncc2)c1)C(=O)Nc3ccc(OC4CCN(C)CC4)nc3"                                                                                                                                                                         
A1L58 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@@H](C(=O)Nc1ccc(nc1)OC2CCN(CC2)C)NC(=O)c3cccc(c3)Nc4ccncc4"                                                                                                                                                                       
A1L58 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC(C(=O)Nc1ccc(nc1)OC2CCN(CC2)C)NC(=O)c3cccc(c3)Nc4ccncc4"                                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1L58 
_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}-[(2~{S})-1-[[6-(1-methylpiperidin-4-yl)oxypyridin-3-yl]amino]-1-oxidanylidene-hexan-2-yl]-3-(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 
A1L58 "Create component" 2024-11-22 PDBJ 
A1L58 "Initial release"  2025-05-21 RCSB 
# 
