data_A1LZ5
# 
_chem_comp.id                                    A1LZ5 
_chem_comp.name                                  "~{N}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H31 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        425.565 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZ5 
_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        8YX2 
_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 
A1LZ5 C02 C1  C 0 1 N N N N N N 49.538 -7.355  41.501 0.255  -0.744 -0.828 C02 A1LZ5 1  
A1LZ5 C03 C2  C 0 1 Y N N N N N 49.850 -7.671  42.923 -1.034 -1.242 -0.302 C03 A1LZ5 2  
A1LZ5 C04 C3  C 0 1 Y N N N N N 50.022 -8.965  43.354 -2.096 -0.360 -0.103 C04 A1LZ5 3  
A1LZ5 C05 C4  C 0 1 Y N N N N N 50.284 -9.349  44.673 -3.302 -0.835 0.391  C05 A1LZ5 4  
A1LZ5 C07 C5  C 0 1 N N N N N N 50.253 -11.195 46.398 -4.701 0.763  -0.646 C07 A1LZ5 5  
A1LZ5 C08 C6  C 0 1 N N N N N N 50.519 -12.724 46.641 -5.818 1.770  -0.364 C08 A1LZ5 6  
A1LZ5 C10 C7  C 0 1 N N N N N N 50.234 -14.963 45.926 -8.115 1.985  0.373  C10 A1LZ5 7  
A1LZ5 C11 C8  C 0 1 N N N N N N 50.392 -13.228 44.345 -6.661 0.343  1.400  C11 A1LZ5 8  
A1LZ5 C12 C9  C 0 1 N N N N N N 50.164 -11.750 43.970 -5.544 -0.665 1.118  C12 A1LZ5 9  
A1LZ5 C13 C10 C 0 1 Y N N N N N 50.305 -8.274  45.655 -3.449 -2.185 0.685  C13 A1LZ5 10 
A1LZ5 C14 C11 C 0 1 Y N N N N N 50.088 -6.934  45.223 -2.396 -3.059 0.488  C14 A1LZ5 11 
A1LZ5 C15 C12 C 0 1 Y N N N N N 49.834 -6.638  43.836 -1.194 -2.597 -0.009 C15 A1LZ5 12 
A1LZ5 C16 C13 C 0 1 N N N N N N 49.540 -5.227  43.327 -0.052 -3.556 -0.228 C16 A1LZ5 13 
A1LZ5 C18 C14 C 0 1 N N N N N N 47.978 -7.442  39.525 1.645  1.030  -1.754 C18 A1LZ5 14 
A1LZ5 C19 C15 C 0 1 N N N N N N 47.700 -5.975  39.330 1.709  2.493  -2.197 C19 A1LZ5 15 
A1LZ5 C20 C16 C 0 1 N N N N N N 46.528 -7.048  39.274 1.715  1.376  -3.243 C20 A1LZ5 16 
A1LZ5 C21 C17 C 0 1 Y N N N N N 48.715 -8.009  38.426 2.878  0.441  -1.117 C21 A1LZ5 17 
A1LZ5 C22 C18 C 0 1 Y N N N N N 48.860 -9.242  37.833 3.365  0.947  0.099  C22 A1LZ5 18 
A1LZ5 C23 C19 C 0 1 Y N N N N N 48.145 -10.376 38.108 2.776  2.004  0.810  C23 A1LZ5 19 
A1LZ5 C24 C20 C 0 1 Y N N N N N 48.332 -11.616 37.377 3.345  2.406  1.984  C24 A1LZ5 20 
A1LZ5 C25 C21 C 0 1 Y N N N N N 49.264 -11.905 36.306 4.493  1.802  2.502  C25 A1LZ5 21 
A1LZ5 C26 C22 C 0 1 Y N N N N N 49.927 -10.695 36.182 5.090  0.775  1.838  C26 A1LZ5 22 
A1LZ5 C27 C23 C 0 1 N N N N N N 50.982 -10.735 35.064 6.302  -0.089 2.089  C27 A1LZ5 23 
A1LZ5 C28 C24 C 0 1 N N N N N N 51.432 -9.216  35.184 6.364  -1.062 0.891  C28 A1LZ5 24 
A1LZ5 C29 C25 C 0 1 Y N N N N N 49.748 -9.551  36.812 4.520  0.354  0.640  C29 A1LZ5 25 
A1LZ5 C30 C26 C 0 1 Y N N N N N 50.693 -8.557  36.293 5.185  -0.699 0.022  C30 A1LZ5 26 
A1LZ5 C31 C27 C 0 1 Y N N N N N 50.553 -7.404  36.904 4.686  -1.166 -1.156 C31 A1LZ5 27 
A1LZ5 C32 C28 C 0 1 Y N N N N N 49.616 -7.074  37.944 3.537  -0.597 -1.710 C32 A1LZ5 28 
A1LZ5 N06 N1  N 0 1 N N N N N N 50.532 -10.730 44.995 -4.369 0.045  0.593  N06 A1LZ5 29 
A1LZ5 N09 N2  N 0 1 N N N N N N 49.897 -13.564 45.661 -6.993 1.061  0.161  N09 A1LZ5 30 
A1LZ5 N17 N3  N 0 1 N N N N N N 48.394 -7.803  40.873 0.368  0.537  -1.233 N17 A1LZ5 31 
A1LZ5 O01 O1  O 0 1 N N N N N N 50.247 -6.575  40.869 1.214  -1.488 -0.890 O01 A1LZ5 32 
A1LZ5 H1  H1  H 0 1 N N N N N N 49.949 -9.748  42.614 -1.980 0.689  -0.332 H1  A1LZ5 33 
A1LZ5 H2  H2  H 0 1 N N N N N N 50.893 -10.621 47.084 -5.035 0.051  -1.400 H2  A1LZ5 34 
A1LZ5 H3  H3  H 0 1 N N N N N N 49.196 -10.990 46.625 -3.819 1.290  -1.009 H3  A1LZ5 35 
A1LZ5 H4  H4  H 0 1 N N N N N N 50.128 -12.994 47.633 -5.474 2.498  0.370  H4  A1LZ5 36 
A1LZ5 H5  H5  H 0 1 N N N N N N 51.605 -12.899 46.614 -6.086 2.284  -1.288 H5  A1LZ5 37 
A1LZ5 H6  H6  H 0 1 N N N N N N 49.868 -15.246 46.924 -7.845 2.714  1.138  H6  A1LZ5 38 
A1LZ5 H7  H7  H 0 1 N N N N N N 49.762 -15.604 45.167 -8.340 2.504  -0.559 H7  A1LZ5 39 
A1LZ5 H8  H8  H 0 1 N N N N N N 51.326 -15.091 45.886 -8.991 1.425  0.698  H8  A1LZ5 40 
A1LZ5 H9  H9  H 0 1 N N N N N N 49.877 -13.860 43.606 -7.543 -0.184 1.762  H9  A1LZ5 41 
A1LZ5 H10 H10 H 0 1 N N N N N N 51.472 -13.434 44.315 -6.327 1.055  2.155  H10 A1LZ5 42 
A1LZ5 H11 H11 H 0 1 N N N N N N 50.755 -11.541 43.066 -5.276 -1.178 2.042  H11 A1LZ5 43 
A1LZ5 H12 H12 H 0 1 N N N N N N 49.094 -11.625 43.746 -5.887 -1.393 0.384  H12 A1LZ5 44 
A1LZ5 H13 H13 H 0 1 N N N N N N 50.483 -8.490  46.698 -4.389 -2.553 1.070  H13 A1LZ5 45 
A1LZ5 H14 H14 H 0 1 N N N N N N 50.114 -6.130  45.944 -2.516 -4.107 0.719  H14 A1LZ5 46 
A1LZ5 H15 H15 H 0 1 N N N N N N 48.456 -5.043  43.360 0.617  -3.527 0.632  H15 A1LZ5 47 
A1LZ5 H16 H16 H 0 1 N N N N N N 50.055 -4.493  43.964 -0.444 -4.566 -0.351 H16 A1LZ5 48 
A1LZ5 H17 H17 H 0 1 N N N N N N 49.897 -5.129  42.291 0.497  -3.267 -1.125 H17 A1LZ5 49 
A1LZ5 H18 H18 H 0 1 N N N N N N 48.029 -5.467  38.412 0.801  3.088  -2.101 H18 A1LZ5 50 
A1LZ5 H19 H19 H 0 1 N N N N N N 47.774 -5.280  40.180 2.643  3.029  -2.029 H19 A1LZ5 51 
A1LZ5 H20 H20 H 0 1 N N N N N N 45.788 -7.106  40.086 2.652  1.177  -3.762 H20 A1LZ5 52 
A1LZ5 H21 H21 H 0 1 N N N N N N 46.043 -7.292  38.317 0.810  1.236  -3.834 H21 A1LZ5 53 
A1LZ5 H22 H22 H 0 1 N N N N N N 47.412 -10.347 38.901 1.888  2.491  0.435  H22 A1LZ5 54 
A1LZ5 H23 H23 H 0 1 N N N N N N 47.690 -12.433 37.671 2.891  3.219  2.531  H23 A1LZ5 55 
A1LZ5 H24 H24 H 0 1 N N N N N N 49.405 -12.821 35.751 4.910  2.153  3.435  H24 A1LZ5 56 
A1LZ5 H25 H25 H 0 1 N N N N N N 50.548 -10.971 34.081 7.202  0.525  2.125  H25 A1LZ5 57 
A1LZ5 H26 H26 H 0 1 N N N N N N 52.512 -9.170  35.387 7.295  -0.924 0.342  H26 A1LZ5 58 
A1LZ5 H27 H27 H 0 1 N N N N N N 51.217 -6.613  36.590 5.178  -1.983 -1.662 H27 A1LZ5 59 
A1LZ5 H28 H28 H 0 1 N N N N N N 49.615 -6.076  38.358 3.162  -0.986 -2.645 H28 A1LZ5 60 
A1LZ5 H30 H30 H 0 1 N N N N N N 47.803 -8.426  41.385 -0.396 1.132  -1.179 H30 A1LZ5 61 
A1LZ5 H31 H31 H 0 1 N N N N N N 51.801 -11.437 35.281 6.184  -0.643 3.020  H31 A1LZ5 62 
A1LZ5 H32 H32 H 0 1 N N N N N N 51.214 -8.695  34.240 6.277  -2.092 1.236  H32 A1LZ5 63 
# 
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 
A1LZ5 C27 C28 SING N N 1  
A1LZ5 C27 C26 SING N N 2  
A1LZ5 C28 C30 SING N N 3  
A1LZ5 C26 C25 DOUB Y N 4  
A1LZ5 C26 C29 SING Y N 5  
A1LZ5 C30 C29 DOUB Y N 6  
A1LZ5 C30 C31 SING Y N 7  
A1LZ5 C25 C24 SING Y N 8  
A1LZ5 C29 C22 SING Y N 9  
A1LZ5 C31 C32 DOUB Y N 10 
A1LZ5 C24 C23 DOUB Y N 11 
A1LZ5 C22 C23 SING Y N 12 
A1LZ5 C22 C21 DOUB Y N 13 
A1LZ5 C32 C21 SING Y N 14 
A1LZ5 C21 C18 SING N N 15 
A1LZ5 C20 C19 SING N N 16 
A1LZ5 C20 C18 SING N N 17 
A1LZ5 C19 C18 SING N N 18 
A1LZ5 C18 N17 SING N N 19 
A1LZ5 O01 C02 DOUB N N 20 
A1LZ5 N17 C02 SING N N 21 
A1LZ5 C02 C03 SING N N 22 
A1LZ5 C03 C04 DOUB Y N 23 
A1LZ5 C03 C15 SING Y N 24 
A1LZ5 C16 C15 SING N N 25 
A1LZ5 C04 C05 SING Y N 26 
A1LZ5 C15 C14 DOUB Y N 27 
A1LZ5 C12 C11 SING N N 28 
A1LZ5 C12 N06 SING N N 29 
A1LZ5 C11 N09 SING N N 30 
A1LZ5 C05 N06 SING N N 31 
A1LZ5 C05 C13 DOUB Y N 32 
A1LZ5 N06 C07 SING N N 33 
A1LZ5 C14 C13 SING Y N 34 
A1LZ5 N09 C10 SING N N 35 
A1LZ5 N09 C08 SING N N 36 
A1LZ5 C07 C08 SING N N 37 
A1LZ5 C04 H1  SING N N 38 
A1LZ5 C07 H2  SING N N 39 
A1LZ5 C07 H3  SING N N 40 
A1LZ5 C08 H4  SING N N 41 
A1LZ5 C08 H5  SING N N 42 
A1LZ5 C10 H6  SING N N 43 
A1LZ5 C10 H7  SING N N 44 
A1LZ5 C10 H8  SING N N 45 
A1LZ5 C11 H9  SING N N 46 
A1LZ5 C11 H10 SING N N 47 
A1LZ5 C12 H11 SING N N 48 
A1LZ5 C12 H12 SING N N 49 
A1LZ5 C13 H13 SING N N 50 
A1LZ5 C14 H14 SING N N 51 
A1LZ5 C16 H15 SING N N 52 
A1LZ5 C16 H16 SING N N 53 
A1LZ5 C16 H17 SING N N 54 
A1LZ5 C19 H18 SING N N 55 
A1LZ5 C19 H19 SING N N 56 
A1LZ5 C20 H20 SING N N 57 
A1LZ5 C20 H21 SING N N 58 
A1LZ5 C23 H22 SING N N 59 
A1LZ5 C24 H23 SING N N 60 
A1LZ5 C25 H24 SING N N 61 
A1LZ5 C27 H25 SING N N 62 
A1LZ5 C28 H26 SING N N 63 
A1LZ5 C31 H27 SING N N 64 
A1LZ5 C32 H28 SING N N 65 
A1LZ5 N17 H30 SING N N 66 
A1LZ5 C27 H31 SING N N 67 
A1LZ5 C28 H32 SING N N 68 
# 
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 
A1LZ5 InChI            InChI                1.06  "InChI=1S/C28H31N3O/c1-19-6-10-22(31-16-14-30(2)15-17-31)18-24(19)27(32)29-28(12-13-28)25-11-9-21-8-7-20-4-3-5-23(25)26(20)21/h3-6,9-11,18H,7-8,12-17H2,1-2H3,(H,29,32)" 
A1LZ5 InChIKey         InChI                1.06  OZFSYRYXVDORMK-UHFFFAOYSA-N                                                                                                                                              
A1LZ5 SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccc5CCc6cccc4c56"                                                                                                                
A1LZ5 SMILES           CACTVS               3.385 "CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccc5CCc6cccc4c56"                                                                                                                
A1LZ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5CC4)N6CCN(CC6)C"                                                                                                                  
A1LZ5 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5CC4)N6CCN(CC6)C"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1LZ5 
_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}-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-methyl-5-(4-methylpiperazin-1-yl)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 
A1LZ5 "Create component" 2024-04-03 PDBJ 
A1LZ5 "Initial release"  2024-12-04 RCSB 
# 
