data_A1L2A
# 
_chem_comp.id                                    A1L2A 
_chem_comp.name                                  "2-methyl-5-(4-methylpiperazin-1-yl)-~{N}-(1-quinolin-4-ylcyclopropyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H28 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-06 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        400.516 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L2A 
_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        8ZSE 
_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 
A1L2A C16 C1  C 0 1 Y N N N N N -5.694 -22.444 31.462 -5.223 1.198  2.137  C16 A1L2A 1  
A1L2A C17 C2  C 0 1 Y N N N N N -1.725 -28.377 29.247 0.644  -1.382 -0.115 C17 A1L2A 2  
A1L2A C22 C3  C 0 1 N N N N N N 3.984  -25.656 28.575 6.539  0.135  -0.030 C22 A1L2A 3  
A1L2A C21 C4  C 0 1 N N N N N N 3.145  -26.869 29.010 5.336  -0.723 0.368  C21 A1L2A 4  
A1L2A N23 N1  N 0 1 N N N N N N 3.806  -24.445 29.416 6.331  1.513  0.436  N23 A1L2A 5  
A1L2A C26 C5  C 0 1 N N N N N N 1.406  -25.289 29.937 3.907  1.227  0.249  C26 A1L2A 6  
A1L2A C19 C6  C 0 1 Y N N N N N 0.667  -27.740 29.114 3.004  -0.949 0.065  C19 A1L2A 7  
A1L2A C18 C7  C 0 1 Y N N N N N -0.705 -27.420 29.283 1.750  -0.581 -0.400 C18 A1L2A 8  
A1L2A C13 C8  C 0 1 Y N N N N N -4.609 -23.528 29.020 -3.066 2.063  0.586  C13 A1L2A 9  
A1L2A C11 C9  C 0 1 Y N N N N N -5.920 -23.840 31.122 -4.833 0.440  1.019  C11 A1L2A 10 
A1L2A C12 C10 C 0 1 Y N N N N N -5.396 -24.373 29.926 -3.739 0.882  0.235  C12 A1L2A 11 
A1L2A C14 C11 C 0 1 Y N N N N N -4.382 -22.183 29.349 -3.476 2.774  1.673  C14 A1L2A 12 
A1L2A C02 C12 C 0 1 N N N N N N -3.193 -27.929 29.343 -0.696 -0.996 -0.607 C02 A1L2A 13 
A1L2A C04 C13 C 0 1 N N N N N N -5.124 -26.494 28.326 -2.193 0.552  -1.748 C04 A1L2A 14 
A1L2A C05 C14 C 0 1 N N N N N N -5.601 -26.501 26.814 -2.318 1.888  -2.484 C05 A1L2A 15 
A1L2A C06 C15 C 0 1 N N N N N N -6.208 -27.488 27.807 -2.410 0.573  -3.262 C06 A1L2A 16 
A1L2A C07 C16 C 0 1 Y N N N N N -5.631 -25.779 29.591 -3.350 0.122  -0.884 C07 A1L2A 17 
A1L2A C08 C17 C 0 1 Y N N N N N -6.378 -26.540 30.515 -4.051 -1.016 -1.166 C08 A1L2A 18 
A1L2A C09 C18 C 0 1 Y N N N N N -6.894 -25.930 31.737 -5.117 -1.394 -0.353 C09 A1L2A 19 
A1L2A C15 C19 C 0 1 Y N N N N N -4.929 -21.642 30.583 -4.552 2.341  2.445  C15 A1L2A 20 
A1L2A C24 C20 C 0 1 N N N N N N 4.573  -23.405 28.874 7.500  2.351  0.139  C24 A1L2A 21 
A1L2A C25 C21 C 0 1 N N N N N N 2.357  -24.082 29.557 5.110  2.085  -0.148 C25 A1L2A 22 
A1L2A C27 C22 C 0 1 Y N N N N N 0.998  -29.107 28.873 3.154  -2.112 0.812  C27 A1L2A 23 
A1L2A C28 C23 C 0 1 Y N N N N N -0.045 -30.108 28.827 2.059  -2.911 1.084  C28 A1L2A 24 
A1L2A C29 C24 C 0 1 Y N N N N N -1.418 -29.734 29.006 0.807  -2.550 0.630  C29 A1L2A 25 
A1L2A C30 C25 C 0 1 N N N N N N -2.539 -30.763 28.934 -0.386 -3.418 0.941  C30 A1L2A 26 
A1L2A N03 N2  N 0 1 N N N N N N -3.758 -27.021 28.409 -0.865 0.170  -1.260 N03 A1L2A 27 
A1L2A N10 N3  N 0 1 Y N N N N N -6.668 -24.618 32.028 -5.477 -0.684 0.689  N10 A1L2A 28 
A1L2A N20 N4  N 0 1 N N N N N N 1.667  -26.619 29.176 4.115  -0.151 -0.217 N20 A1L2A 29 
A1L2A O01 O1  O 0 1 N N N N N N -3.944 -28.390 30.218 -1.646 -1.732 -0.422 O01 A1L2A 30 
A1L2A H1  H1  H 0 1 N N N N N N -6.103 -22.027 32.370 -6.055 0.876  2.747  H1  A1L2A 31 
A1L2A H2  H2  H 0 1 N N N N N N 5.045  -25.944 28.609 7.442  -0.271 0.426  H2  A1L2A 32 
A1L2A H3  H3  H 0 1 N N N N N N 3.706  -25.400 27.542 6.646  0.130  -1.115 H3  A1L2A 33 
A1L2A H4  H4  H 0 1 N N N N N N 3.271  -27.656 28.252 5.475  -1.739 -0.003 H4  A1L2A 34 
A1L2A H5  H5  H 0 1 N N N N N N 3.538  -27.223 29.975 5.245  -0.741 1.454  H5  A1L2A 35 
A1L2A H7  H7  H 0 1 N N N N N N 0.370  -24.980 29.732 3.800  1.231  1.334  H7  A1L2A 36 
A1L2A H8  H8  H 0 1 N N N N N N 1.524  -25.486 31.013 3.004  1.633  -0.207 H8  A1L2A 37 
A1L2A H9  H9  H 0 1 N N N N N N -0.975 -26.387 29.447 1.631  0.322  -0.980 H9  A1L2A 38 
A1L2A H10 H10 H 0 1 N N N N N N -4.207 -23.939 28.106 -2.230 2.409  -0.005 H10 A1L2A 39 
A1L2A H11 H11 H 0 1 N N N N N N -3.804 -21.553 28.689 -2.958 3.682  1.942  H11 A1L2A 40 
A1L2A H12 H12 H 0 1 N N N N N N -4.924 -26.861 26.026 -3.238 2.455  -2.344 H12 A1L2A 41 
A1L2A H13 H13 H 0 1 N N N N N N -6.207 -25.670 26.425 -1.412 2.482  -2.606 H13 A1L2A 42 
A1L2A H14 H14 H 0 1 N N N N N N -7.254 -27.368 28.124 -1.565 0.303  -3.896 H14 A1L2A 43 
A1L2A H15 H15 H 0 1 N N N N N N -5.971 -28.559 27.725 -3.391 0.276  -3.634 H15 A1L2A 44 
A1L2A H16 H16 H 0 1 N N N N N N -6.570 -27.584 30.316 -3.779 -1.622 -2.017 H16 A1L2A 45 
A1L2A H17 H17 H 0 1 N N N N N N -7.468 -26.532 32.426 -5.663 -2.297 -0.588 H17 A1L2A 46 
A1L2A H18 H18 H 0 1 N N N N N N -4.748 -20.607 30.833 -4.859 2.922  3.302  H18 A1L2A 47 
A1L2A H19 H19 H 0 1 N N N N N N 4.451  -22.500 29.488 7.670  2.369  -0.937 H19 A1L2A 48 
A1L2A H20 H20 H 0 1 N N N N N N 5.633  -23.699 28.862 7.319  3.366  0.495  H20 A1L2A 49 
A1L2A H21 H21 H 0 1 N N N N N N 4.238  -23.199 27.847 8.377  1.942  0.640  H21 A1L2A 50 
A1L2A H22 H22 H 0 1 N N N N N N 2.270  -23.317 30.343 4.971  3.100  0.222  H22 A1L2A 51 
A1L2A H23 H23 H 0 1 N N N N N N 2.014  -23.664 28.599 5.201  2.102  -1.235 H23 A1L2A 52 
A1L2A H24 H24 H 0 1 N N N N N N 2.028  -29.394 28.725 4.131  -2.397 1.173  H24 A1L2A 53 
A1L2A H25 H25 H 0 1 N N N N N N 0.212  -31.143 28.657 2.182  -3.813 1.664  H25 A1L2A 54 
A1L2A H26 H26 H 0 1 N N N N N N -2.724 -31.175 29.937 -0.907 -3.021 1.812  H26 A1L2A 55 
A1L2A H27 H27 H 0 1 N N N N N N -3.455 -30.282 28.561 -1.061 -3.427 0.086  H27 A1L2A 56 
A1L2A H28 H28 H 0 1 N N N N N N -2.248 -31.575 28.252 -0.051 -4.434 1.150  H28 A1L2A 57 
A1L2A H29 H29 H 0 1 N N N N N N -3.131 -26.692 27.703 -0.107 0.757  -1.408 H29 A1L2A 58 
# 
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 
A1L2A C05 C06 SING N N 1  
A1L2A C05 C04 SING N N 2  
A1L2A C06 C04 SING N N 3  
A1L2A C04 N03 SING N N 4  
A1L2A C04 C07 SING N N 5  
A1L2A N03 C02 SING N N 6  
A1L2A C22 C21 SING N N 7  
A1L2A C22 N23 SING N N 8  
A1L2A C28 C27 DOUB Y N 9  
A1L2A C28 C29 SING Y N 10 
A1L2A C27 C19 SING Y N 11 
A1L2A C24 N23 SING N N 12 
A1L2A C30 C29 SING N N 13 
A1L2A C29 C17 DOUB Y N 14 
A1L2A C21 N20 SING N N 15 
A1L2A C13 C14 DOUB Y N 16 
A1L2A C13 C12 SING Y N 17 
A1L2A C19 N20 SING N N 18 
A1L2A C19 C18 DOUB Y N 19 
A1L2A N20 C26 SING N N 20 
A1L2A C17 C18 SING Y N 21 
A1L2A C17 C02 SING N N 22 
A1L2A C02 O01 DOUB N N 23 
A1L2A C14 C15 SING Y N 24 
A1L2A N23 C25 SING N N 25 
A1L2A C25 C26 SING N N 26 
A1L2A C07 C12 DOUB Y N 27 
A1L2A C07 C08 SING Y N 28 
A1L2A C12 C11 SING Y N 29 
A1L2A C08 C09 DOUB Y N 30 
A1L2A C15 C16 DOUB Y N 31 
A1L2A C11 C16 SING Y N 32 
A1L2A C11 N10 DOUB Y N 33 
A1L2A C09 N10 SING Y N 34 
A1L2A C16 H1  SING N N 35 
A1L2A C22 H2  SING N N 36 
A1L2A C22 H3  SING N N 37 
A1L2A C21 H4  SING N N 38 
A1L2A C21 H5  SING N N 39 
A1L2A C26 H7  SING N N 40 
A1L2A C26 H8  SING N N 41 
A1L2A C18 H9  SING N N 42 
A1L2A C13 H10 SING N N 43 
A1L2A C14 H11 SING N N 44 
A1L2A C05 H12 SING N N 45 
A1L2A C05 H13 SING N N 46 
A1L2A C06 H14 SING N N 47 
A1L2A C06 H15 SING N N 48 
A1L2A C08 H16 SING N N 49 
A1L2A C09 H17 SING N N 50 
A1L2A C15 H18 SING N N 51 
A1L2A C24 H19 SING N N 52 
A1L2A C24 H20 SING N N 53 
A1L2A C24 H21 SING N N 54 
A1L2A C25 H22 SING N N 55 
A1L2A C25 H23 SING N N 56 
A1L2A C27 H24 SING N N 57 
A1L2A C28 H25 SING N N 58 
A1L2A C30 H26 SING N N 59 
A1L2A C30 H27 SING N N 60 
A1L2A C30 H28 SING N N 61 
A1L2A N03 H29 SING N N 62 
# 
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 
A1L2A InChI            InChI                1.06  "InChI=1S/C25H28N4O/c1-18-7-8-19(29-15-13-28(2)14-16-29)17-21(18)24(30)27-25(10-11-25)22-9-12-26-23-6-4-3-5-20(22)23/h3-9,12,17H,10-11,13-16H2,1-2H3,(H,27,30)" 
A1L2A InChIKey         InChI                1.06  LZLUSPLHJLQEPU-UHFFFAOYSA-N                                                                                                                                     
A1L2A SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccnc5ccccc45"                                                                                                           
A1L2A SMILES           CACTVS               3.385 "CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccnc5ccccc45"                                                                                                           
A1L2A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)NC2(CC2)c3ccnc4c3cccc4)N5CCN(CC5)C"                                                                                                             
A1L2A SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)NC2(CC2)c3ccnc4c3cccc4)N5CCN(CC5)C"                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L2A 
_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        "2-methyl-5-(4-methylpiperazin-1-yl)-~{N}-(1-quinolin-4-ylcyclopropyl)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 
A1L2A "Create component" 2024-06-06 PDBJ 
A1L2A "Initial release"  2025-06-11 RCSB 
# 
