data_A1LZ6
# 
_chem_comp.id                                    A1LZ6 
_chem_comp.name                                  "2-methyl-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]-5-[3-(4-methyl-4-oxidanyl-piperidin-1-yl)azetidin-1-yl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H36 N4 O3" 
_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                        524.653 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZ6 
_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        8YX4 
_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 
A1LZ6 C10 C1  C 0 1 Y N N N N N 54.049 27.836 -2.267 5.562   -1.738 -1.338 C10 A1LZ6 1  
A1LZ6 C11 C2  C 0 1 Y N N N N N 54.966 28.648 -1.524 4.718   -2.745 -1.772 C11 A1LZ6 2  
A1LZ6 C19 C3  C 0 1 N N N N N N 50.879 28.235 2.355  2.395   -0.384 3.767  C19 A1LZ6 3  
A1LZ6 C12 C4  C 0 1 Y N N N N N 54.513 29.290 -0.339 3.497   -2.949 -1.131 C12 A1LZ6 4  
A1LZ6 C13 C5  C 0 1 Y N N N N N 53.146 29.098 0.117  3.073   -2.193 -0.070 C13 A1LZ6 5  
A1LZ6 C14 C6  C 0 1 Y N N N N N 52.262 28.264 -0.684 3.901   -1.160 0.402  C14 A1LZ6 6  
A1LZ6 C18 C7  C 0 1 N N N N N N 52.566 25.578 -4.916 8.328   0.681  -0.817 C18 A1LZ6 7  
A1LZ6 C20 C8  C 0 1 N N N N N N 49.391 28.012 2.052  2.109   -1.709 3.058  C20 A1LZ6 8  
A1LZ6 C21 C9  C 0 1 Y N N N N N 48.925 32.177 0.154  0.081   1.889  0.226  C21 A1LZ6 9  
A1LZ6 C22 C10 C 0 1 Y N N N N N 47.714 32.566 0.755  0.204   3.071  -0.506 C22 A1LZ6 10 
A1LZ6 C23 C11 C 0 1 Y N N N N N 47.356 33.905 0.873  -0.906  3.630  -1.106 C23 A1LZ6 11 
A1LZ6 C24 C12 C 0 1 Y N N N N N 48.289 34.833 0.383  -2.142  3.023  -0.986 C24 A1LZ6 12 
A1LZ6 C25 C13 C 0 1 Y N N N N N 49.490 34.439 -0.233 -2.275  1.845  -0.259 C25 A1LZ6 13 
A1LZ6 C27 C14 C 0 1 N N N N N N 50.603 36.871 -0.320 -4.141  1.020  -1.468 C27 A1LZ6 14 
A1LZ6 C28 C15 C 0 1 N N N N N N 52.089 36.581 -0.439 -4.557  -0.365 -0.940 C28 A1LZ6 15 
A1LZ6 C29 C16 C 0 1 N N N N N N 51.753 35.476 -1.413 -3.388  -0.228 0.053  C29 A1LZ6 16 
A1LZ6 C36 C17 C 0 1 N N N N N N 52.740 38.430 0.325  -6.911  0.130  -1.213 C36 A1LZ6 17 
A1LZ6 C33 C18 C 0 1 N N N N N N 55.203 38.895 0.014  -8.641  -1.147 0.057  C33 A1LZ6 18 
A1LZ6 C31 C19 C 0 1 N N N N N N 54.231 36.879 -0.900 -6.216  -1.727 0.180  C31 A1LZ6 19 
A1LZ6 C32 C20 C 0 1 N N N N N N 55.299 37.451 -0.054 -7.528  -1.677 0.965  C32 A1LZ6 20 
A1LZ6 C35 C21 C 0 1 N N N N N N 53.897 39.396 0.583  -8.245  0.235  -0.469 C35 A1LZ6 21 
A1LZ6 C02 C22 C 0 1 N N N N N N 49.159 30.649 0.076  1.269   1.288  0.870  C02 A1LZ6 22 
A1LZ6 C04 C23 C 0 1 N N N N N N 50.305 28.613 0.957  2.319   -0.432 2.240  C04 A1LZ6 23 
A1LZ6 C05 C24 C 0 1 Y N N N N N 50.881 28.033 -0.336 3.610   -0.300 1.474  C05 A1LZ6 24 
A1LZ6 C06 C25 C 0 1 Y N N N N N 50.088 27.177 -1.200 4.527   0.660  1.809  C06 A1LZ6 25 
A1LZ6 C07 C26 C 0 1 Y N N N N N 50.606 26.575 -2.381 5.737   0.828  1.137  C07 A1LZ6 26 
A1LZ6 C08 C27 C 0 1 Y N N N N N 51.949 26.847 -2.706 6.060   0.002  0.076  C08 A1LZ6 27 
A1LZ6 C09 C28 C 0 1 Y N N N N N 52.704 27.690 -1.831 5.119   -0.969 -0.252 C09 A1LZ6 28 
A1LZ6 C15 C29 C 0 1 N N N N N N 54.126 27.026 -3.536 6.870   -1.165 -1.676 C15 A1LZ6 29 
A1LZ6 C37 C30 C 0 1 N N N N N N 55.264 39.520 -1.422 -9.944  -1.038 0.852  C37 A1LZ6 30 
A1LZ6 C38 C31 C 0 1 Y N N N N N 49.847 33.091 -0.350 -1.167  1.279  0.352  C38 A1LZ6 31 
A1LZ6 C39 C32 C 0 1 N N N N N N 46.790 31.447 1.261  1.549   3.738  -0.639 C39 A1LZ6 32 
A1LZ6 N03 N1  N 0 1 N N N N N N 50.173 30.075 0.948  1.142   0.163  1.602  N03 A1LZ6 33 
A1LZ6 N17 N2  N 0 1 N N N N N N 52.881 26.448 -3.802 7.119   -0.147 -0.810 N17 A1LZ6 34 
A1LZ6 N26 N3  N 0 1 N N N N N N 50.401 35.458 -0.731 -3.526  1.236  -0.140 N26 A1LZ6 35 
A1LZ6 N30 N4  N 0 1 N N N N N N 52.928 37.439 -0.678 -5.880  -0.381 -0.301 N30 A1LZ6 36 
A1LZ6 O01 O1  O 0 1 N N N N N N 48.478 29.957 -0.640 2.360   1.808  0.739  O01 A1LZ6 37 
A1LZ6 O16 O2  O 0 1 N N N N N N 55.083 26.933 -4.167 7.606   -1.540 -2.569 O16 A1LZ6 38 
A1LZ6 O34 O3  O 0 1 N N N N N N 56.255 39.457 0.732  -8.826  -2.041 -1.043 O34 A1LZ6 39 
A1LZ6 H1  H1  H 0 1 N N N N N N 55.985 28.771 -1.859 5.004   -3.371 -2.605 H1  A1LZ6 40 
A1LZ6 H2  H2  H 0 1 N N N N N N 51.555 27.373 2.457  1.569   0.091  4.297  H2  A1LZ6 41 
A1LZ6 H3  H3  H 0 1 N N N N N N 51.185 29.026 3.056  3.379   -0.256 4.219  H3  A1LZ6 42 
A1LZ6 H4  H4  H 0 1 N N N N N N 55.185 29.921 0.223  2.855   -3.740 -1.487 H4  A1LZ6 43 
A1LZ6 H5  H5  H 0 1 N N N N N N 52.795 29.562 1.027  2.119   -2.387 0.396  H5  A1LZ6 44 
A1LZ6 H6  H6  H 0 1 N N N N N N 51.508 25.281 -4.862 8.173   1.545  -1.463 H6  A1LZ6 45 
A1LZ6 H7  H7  H 0 1 N N N N N N 52.749 26.111 -5.861 8.542   1.020  0.197  H7  A1LZ6 46 
A1LZ6 H8  H8  H 0 1 N N N N N N 53.202 24.681 -4.872 9.167   0.095  -1.189 H8  A1LZ6 47 
A1LZ6 H9  H9  H 0 1 N N N N N N 48.632 28.642 2.539  2.906   -2.453 3.042  H9  A1LZ6 48 
A1LZ6 H10 H10 H 0 1 N N N N N N 49.002 26.989 1.940  1.096   -2.106 3.122  H10 A1LZ6 49 
A1LZ6 H11 H11 H 0 1 N N N N N N 46.419 34.212 1.314  -0.809  4.545  -1.671 H11 A1LZ6 50 
A1LZ6 H12 H12 H 0 1 N N N N N N 48.076 35.887 0.483  -3.007  3.465  -1.458 H12 A1LZ6 51 
A1LZ6 H13 H13 H 0 1 N N N N N N 50.218 37.620 -1.027 -3.420  0.979  -2.284 H13 A1LZ6 52 
A1LZ6 H14 H14 H 0 1 N N N N N N 50.257 37.113 0.696  -4.982  1.681  -1.676 H14 A1LZ6 53 
A1LZ6 H15 H15 H 0 1 N N N N N N 52.358 36.070 0.497  -4.426  -1.169 -1.664 H15 A1LZ6 54 
A1LZ6 H16 H16 H 0 1 N N N N N N 52.346 34.557 -1.299 -3.628  -0.563 1.062  H16 A1LZ6 55 
A1LZ6 H17 H17 H 0 1 N N N N N N 51.739 35.775 -2.472 -2.447  -0.633 -0.319 H17 A1LZ6 56 
A1LZ6 H18 H18 H 0 1 N N N N N N 51.866 39.032 0.035  -7.019  -0.551 -2.057 H18 A1LZ6 57 
A1LZ6 H19 H19 H 0 1 N N N N N N 52.529 37.908 1.270  -6.619  1.115  -1.576 H19 A1LZ6 58 
A1LZ6 H20 H20 H 0 1 N N N N N N 54.178 35.798 -0.702 -5.418  -2.091 0.829  H20 A1LZ6 59 
A1LZ6 H21 H21 H 0 1 N N N N N N 54.501 37.046 -1.953 -6.327  -2.400 -0.670 H21 A1LZ6 60 
A1LZ6 H22 H22 H 0 1 N N N N N N 55.211 37.038 0.962  -7.414  -1.016 1.824  H22 A1LZ6 61 
A1LZ6 H23 H23 H 0 1 N N N N N N 56.276 37.177 -0.477 -7.786  -2.679 1.309  H23 A1LZ6 62 
A1LZ6 H24 H24 H 0 1 N N N N N N 54.012 39.527 1.669  -8.141  0.927  0.367  H24 A1LZ6 63 
A1LZ6 H25 H25 H 0 1 N N N N N N 53.658 40.365 0.120  -9.013  0.600  -1.151 H25 A1LZ6 64 
A1LZ6 H26 H26 H 0 1 N N N N N N 49.058 26.989 -0.934 4.301   1.320  2.633  H26 A1LZ6 65 
A1LZ6 H27 H27 H 0 1 N N N N N N 49.995 25.937 -3.002 6.422   1.605  1.444  H27 A1LZ6 66 
A1LZ6 H28 H28 H 0 1 N N N N N N 55.190 40.615 -1.349 -10.733 -0.655 0.205  H28 A1LZ6 67 
A1LZ6 H29 H29 H 0 1 N N N N N N 56.217 39.248 -1.900 -10.225 -2.022 1.226  H29 A1LZ6 68 
A1LZ6 H30 H30 H 0 1 N N N N N N 54.428 39.135 -2.025 -9.801  -0.357 1.691  H30 A1LZ6 69 
A1LZ6 H31 H31 H 0 1 N N N N N N 50.777 32.780 -0.802 -1.268  0.364  0.917  H31 A1LZ6 70 
A1LZ6 H32 H32 H 0 1 N N N N N N 47.034 31.215 2.308  2.112   3.262  -1.442 H32 A1LZ6 71 
A1LZ6 H33 H33 H 0 1 N N N N N N 45.743 31.777 1.193  1.410   4.794  -0.870 H33 A1LZ6 72 
A1LZ6 H34 H34 H 0 1 N N N N N N 46.932 30.547 0.644  2.098   3.640  0.297  H34 A1LZ6 73 
A1LZ6 H35 H35 H 0 1 N N N N N N 50.756 30.653 1.518  0.272   -0.252 1.706  H35 A1LZ6 74 
A1LZ6 H37 H37 H 0 1 N N N N N N 56.259 39.106 1.615  -9.079  -2.937 -0.782 H37 A1LZ6 75 
# 
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 
A1LZ6 C18 N17 SING N N 1  
A1LZ6 O16 C15 DOUB N N 2  
A1LZ6 N17 C15 SING N N 3  
A1LZ6 N17 C08 SING N N 4  
A1LZ6 C15 C10 SING N N 5  
A1LZ6 C08 C07 DOUB Y N 6  
A1LZ6 C08 C09 SING Y N 7  
A1LZ6 C07 C06 SING Y N 8  
A1LZ6 C10 C09 DOUB Y N 9  
A1LZ6 C10 C11 SING Y N 10 
A1LZ6 C09 C14 SING Y N 11 
A1LZ6 C11 C12 DOUB Y N 12 
A1LZ6 C37 C33 SING N N 13 
A1LZ6 C29 N26 SING N N 14 
A1LZ6 C29 C28 SING N N 15 
A1LZ6 C06 C05 DOUB Y N 16 
A1LZ6 C31 N30 SING N N 17 
A1LZ6 C31 C32 SING N N 18 
A1LZ6 N26 C27 SING N N 19 
A1LZ6 N26 C25 SING N N 20 
A1LZ6 C14 C05 SING Y N 21 
A1LZ6 C14 C13 DOUB Y N 22 
A1LZ6 N30 C28 SING N N 23 
A1LZ6 N30 C36 SING N N 24 
A1LZ6 O01 C02 DOUB N N 25 
A1LZ6 C28 C27 SING N N 26 
A1LZ6 C38 C25 DOUB Y N 27 
A1LZ6 C38 C21 SING Y N 28 
A1LZ6 C12 C13 SING Y N 29 
A1LZ6 C05 C04 SING N N 30 
A1LZ6 C25 C24 SING Y N 31 
A1LZ6 C32 C33 SING N N 32 
A1LZ6 C33 C35 SING N N 33 
A1LZ6 C33 O34 SING N N 34 
A1LZ6 C02 C21 SING N N 35 
A1LZ6 C02 N03 SING N N 36 
A1LZ6 C21 C22 DOUB Y N 37 
A1LZ6 C36 C35 SING N N 38 
A1LZ6 C24 C23 DOUB Y N 39 
A1LZ6 C22 C23 SING Y N 40 
A1LZ6 C22 C39 SING N N 41 
A1LZ6 N03 C04 SING N N 42 
A1LZ6 C04 C20 SING N N 43 
A1LZ6 C04 C19 SING N N 44 
A1LZ6 C20 C19 SING N N 45 
A1LZ6 C11 H1  SING N N 46 
A1LZ6 C19 H2  SING N N 47 
A1LZ6 C19 H3  SING N N 48 
A1LZ6 C12 H4  SING N N 49 
A1LZ6 C13 H5  SING N N 50 
A1LZ6 C18 H6  SING N N 51 
A1LZ6 C18 H7  SING N N 52 
A1LZ6 C18 H8  SING N N 53 
A1LZ6 C20 H9  SING N N 54 
A1LZ6 C20 H10 SING N N 55 
A1LZ6 C23 H11 SING N N 56 
A1LZ6 C24 H12 SING N N 57 
A1LZ6 C27 H13 SING N N 58 
A1LZ6 C27 H14 SING N N 59 
A1LZ6 C28 H15 SING N N 60 
A1LZ6 C29 H16 SING N N 61 
A1LZ6 C29 H17 SING N N 62 
A1LZ6 C36 H18 SING N N 63 
A1LZ6 C36 H19 SING N N 64 
A1LZ6 C31 H20 SING N N 65 
A1LZ6 C31 H21 SING N N 66 
A1LZ6 C32 H22 SING N N 67 
A1LZ6 C32 H23 SING N N 68 
A1LZ6 C35 H24 SING N N 69 
A1LZ6 C35 H25 SING N N 70 
A1LZ6 C06 H26 SING N N 71 
A1LZ6 C07 H27 SING N N 72 
A1LZ6 C37 H28 SING N N 73 
A1LZ6 C37 H29 SING N N 74 
A1LZ6 C37 H30 SING N N 75 
A1LZ6 C38 H31 SING N N 76 
A1LZ6 C39 H32 SING N N 77 
A1LZ6 C39 H33 SING N N 78 
A1LZ6 C39 H34 SING N N 79 
A1LZ6 N03 H35 SING N N 80 
A1LZ6 O34 H37 SING N N 81 
# 
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 
A1LZ6 InChI            InChI                1.06  "InChI=1S/C32H36N4O3/c1-20-7-8-21(36-18-22(19-36)35-15-13-31(2,39)14-16-35)17-25(20)29(37)33-32(11-12-32)26-9-10-27-28-23(26)5-4-6-24(28)30(38)34(27)3/h4-10,17,22,39H,11-16,18-19H2,1-3H3,(H,33,37)" 
A1LZ6 InChIKey         InChI                1.06  IHUOWXQOCOSXSU-UHFFFAOYSA-N                                                                                                                                                                           
A1LZ6 SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)c2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C)N6CC(C6)N7CCC(C)(O)CC7"                                                                                                                             
A1LZ6 SMILES           CACTVS               3.385 "CN1C(=O)c2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C)N6CC(C6)N7CCC(C)(O)CC7"                                                                                                                             
A1LZ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5C(=O)N4C)N6CC(C6)N7CCC(CC7)(C)O"                                                                                                                               
A1LZ6 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5C(=O)N4C)N6CC(C6)N7CCC(CC7)(C)O"                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1LZ6 
_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-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]-5-[3-(4-methyl-4-oxidanyl-piperidin-1-yl)azetidin-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 
A1LZ6 "Create component" 2024-04-03 PDBJ 
A1LZ6 "Initial release"  2024-12-04 RCSB 
# 
