data_A1LZ8
# 
_chem_comp.id                                    A1LZ8 
_chem_comp.name                                  "5-[(1~{R},5~{S})-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methyl-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H28 N4 O2" 
_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                        452.548 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZ8 
_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        8YX5 
_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 
A1LZ8 C02 C1  C 0 1 N N N N N N 16.644 20.800 -5.687 0.323  0.575  -0.934 C02 A1LZ8 1  
A1LZ8 C03 C2  C 0 1 Y N N N N N 16.398 19.329 -5.911 1.583  1.108  -0.373 C03 A1LZ8 2  
A1LZ8 C04 C3  C 0 1 Y N N N N N 15.181 18.887 -6.427 2.639  0.246  -0.080 C04 A1LZ8 3  
A1LZ8 C05 C4  C 0 1 Y N N N N N 15.092 17.494 -6.622 3.818  0.753  0.445  C05 A1LZ8 4  
A1LZ8 C07 C5  C 0 1 N N N N N N 12.517 17.970 -7.382 6.027  0.639  1.287  C07 A1LZ8 5  
A1LZ8 C08 C6  C 0 1 N N R N N N 11.371 17.117 -7.765 7.238  -0.308 1.326  C08 A1LZ8 6  
A1LZ8 C09 C7  C 0 1 N N N N N N 11.807 16.059 -8.647 6.793  -1.782 1.380  C09 A1LZ8 7  
A1LZ8 C10 C8  C 0 1 N N S N N N 12.158 15.107 -7.618 6.624  -1.568 -0.135 C10 A1LZ8 8  
A1LZ8 C11 C9  C 0 1 N N N N N N 13.557 15.321 -7.164 5.295  -0.862 -0.455 C11 A1LZ8 9  
A1LZ8 C13 C10 C 0 1 Y N N N N N 16.122 16.584 -6.336 3.944  2.118  0.678  C13 A1LZ8 10 
A1LZ8 C14 C11 C 0 1 Y N N N N N 17.326 17.092 -5.832 2.897  2.973  0.388  C14 A1LZ8 11 
A1LZ8 C15 C12 C 0 1 Y N N N N N 17.448 18.473 -5.623 1.722  2.478  -0.141 C15 A1LZ8 12 
A1LZ8 C16 C13 C 0 1 N N N N N N 18.751 19.094 -5.037 0.587  3.416  -0.461 C16 A1LZ8 13 
A1LZ8 C18 C14 C 0 1 N N N N N N 16.012 22.693 -4.114 -1.012 -1.253 -1.835 C18 A1LZ8 14 
A1LZ8 C19 C15 C 0 1 Y N N N N N 15.623 23.753 -5.098 -2.277 -0.642 -1.288 C19 A1LZ8 15 
A1LZ8 C20 C16 C 0 1 Y N N N N N 16.656 24.436 -5.884 -2.914 0.364  -1.960 C20 A1LZ8 16 
A1LZ8 C21 C17 C 0 1 Y N N N N N 16.316 25.490 -6.765 -4.086 0.967  -1.503 C21 A1LZ8 17 
A1LZ8 C22 C18 C 0 1 Y N N N N N 14.934 25.812 -6.817 -4.659 0.550  -0.315 C22 A1LZ8 18 
A1LZ8 C23 C19 C 0 1 Y N N N N N 13.961 25.099 -6.028 -4.000 -0.474 0.356  C23 A1LZ8 19 
A1LZ8 C24 C20 C 0 1 Y N N N N N 14.247 24.106 -5.127 -2.831 -1.098 -0.080 C24 A1LZ8 20 
A1LZ8 C25 C21 C 0 1 Y N N N N N 13.202 23.443 -4.400 -2.305 -2.118 0.732  C25 A1LZ8 21 
A1LZ8 C26 C22 C 0 1 Y N N N N N 11.831 23.914 -4.587 -2.956 -2.443 1.892  C26 A1LZ8 22 
A1LZ8 C27 C23 C 0 1 Y N N N N N 11.560 25.000 -5.505 -4.124 -1.809 2.314  C27 A1LZ8 23 
A1LZ8 C28 C24 C 0 1 Y N N N N N 12.645 25.577 -6.221 -4.677 -0.804 1.539  C28 A1LZ8 24 
A1LZ8 C29 C25 C 0 1 N N N N N N 12.772 26.669 -7.242 -5.830 0.104  1.561  C29 A1LZ8 25 
A1LZ8 C32 C26 C 0 1 N N N N N N 14.751 27.754 -8.546 -6.746 1.919  0.099  C32 A1LZ8 26 
A1LZ8 C33 C27 C 0 1 N N N N N N 16.072 22.681 -2.582 -1.009 -1.673 -3.306 C33 A1LZ8 27 
A1LZ8 C34 C28 C 0 1 N N N N N N 17.366 22.919 -3.426 -1.048 -2.737 -2.207 C34 A1LZ8 28 
A1LZ8 N06 N1  N 0 1 N N N N N N 13.836 16.972 -7.150 4.878  -0.107 0.741  N06 A1LZ8 29 
A1LZ8 N12 N2  N 0 1 N N N N N N 11.322 15.984 -7.065 7.738  -0.602 -0.033 N12 A1LZ8 30 
A1LZ8 N17 N3  N 0 1 N N N N N N 15.900 21.318 -4.575 0.236  -0.725 -1.280 N17 A1LZ8 31 
A1LZ8 N31 N4  N 0 1 N N N N N N 14.163 26.806 -7.620 -5.773 0.881  0.447  N31 A1LZ8 32 
A1LZ8 O01 O1  O 0 1 N N N N N N 17.398 21.444 -6.363 -0.636 1.308  -1.079 O01 A1LZ8 33 
A1LZ8 O30 O2  O 0 1 N N N N N N 11.844 27.285 -7.611 -6.686 0.153  2.424  O30 A1LZ8 34 
A1LZ8 H1  H1  H 0 1 N N N N N N 14.369 19.560 -6.659 2.539  -0.814 -0.262 H1  A1LZ8 35 
A1LZ8 H2  H2  H 0 1 N N N N N N 12.730 18.693 -8.183 5.797  0.984  2.296  H2  A1LZ8 36 
A1LZ8 H3  H3  H 0 1 N N N N N N 12.288 18.510 -6.452 6.249  1.494  0.648  H3  A1LZ8 37 
A1LZ8 H4  H4  H 0 1 N N N N N N 10.438 17.637 -8.027 8.003  -0.018 2.045  H4  A1LZ8 38 
A1LZ8 H5  H5  H 0 1 N N N N N N 11.000 15.695 -9.299 7.584  -2.481 1.651  H5  A1LZ8 39 
A1LZ8 H6  H6  H 0 1 N N N N N N 11.842 14.064 -7.764 6.815  -2.449 -0.748 H6  A1LZ8 40 
A1LZ8 H7  H7  H 0 1 N N N N N N 13.691 14.909 -6.153 5.434  -0.178 -1.292 H7  A1LZ8 41 
A1LZ8 H8  H8  H 0 1 N N N N N N 14.256 14.828 -7.856 4.536  -1.603 -0.706 H8  A1LZ8 42 
A1LZ8 H9  H9  H 0 1 N N N N N N 15.990 15.525 -6.500 4.862  2.511  1.088  H9  A1LZ8 43 
A1LZ8 H10 H10 H 0 1 N N N N N N 18.149 16.429 -5.608 3.000  4.032  0.572  H10 A1LZ8 44 
A1LZ8 H11 H11 H 0 1 N N N N N N 18.685 19.119 -3.939 -0.122 3.425  0.367  H11 A1LZ8 45 
A1LZ8 H12 H12 H 0 1 N N N N N N 19.615 18.484 -5.338 0.978  4.421  -0.616 H12 A1LZ8 46 
A1LZ8 H13 H13 H 0 1 N N N N N N 18.873 20.118 -5.420 0.082  3.079  -1.367 H13 A1LZ8 47 
A1LZ8 H14 H14 H 0 1 N N N N N N 17.688 24.131 -5.789 -2.489 0.710  -2.891 H14 A1LZ8 48 
A1LZ8 H15 H15 H 0 1 N N N N N N 17.055 26.012 -7.355 -4.546 1.759  -2.076 H15 A1LZ8 49 
A1LZ8 H16 H16 H 0 1 N N N N N N 13.422 22.621 -3.735 -1.402 -2.637 0.445  H16 A1LZ8 50 
A1LZ8 H17 H17 H 0 1 N N N N N N 11.021 23.452 -4.041 -2.545 -3.228 2.509  H17 A1LZ8 51 
A1LZ8 H18 H18 H 0 1 N N N N N N 10.553 25.365 -5.644 -4.598 -2.105 3.238  H18 A1LZ8 52 
A1LZ8 H19 H19 H 0 1 N N N N N N 15.836 27.586 -8.604 -6.430 2.871  0.526  H19 A1LZ8 53 
A1LZ8 H20 H20 H 0 1 N N N N N N 14.305 27.618 -9.542 -6.809 2.010  -0.985 H20 A1LZ8 54 
A1LZ8 H21 H21 H 0 1 N N N N N N 14.557 28.778 -8.194 -7.724 1.648  0.498  H21 A1LZ8 55 
A1LZ8 H22 H22 H 0 1 N N N N N N 15.629 23.507 -2.006 -1.921 -1.507 -3.879 H22 A1LZ8 56 
A1LZ8 H23 H23 H 0 1 N N N N N N 15.938 21.738 -2.032 -0.078 -1.555 -3.861 H23 A1LZ8 57 
A1LZ8 H24 H24 H 0 1 N N N N N N 18.145 22.144 -3.473 -0.142 -3.319 -2.039 H24 A1LZ8 58 
A1LZ8 H25 H25 H 0 1 N N N N N N 17.836 23.913 -3.447 -1.985 -3.271 -2.057 H25 A1LZ8 59 
A1LZ8 H26 H26 H 0 1 N N N N N N 11.595 16.160 -6.119 7.593  0.184  -0.649 H26 A1LZ8 60 
A1LZ8 H27 H27 H 0 1 N N N N N N 15.274 20.704 -4.094 1.000  -1.310 -1.160 H27 A1LZ8 61 
A1LZ8 H28 H28 H 0 1 N N N N N N 12.671 16.352 -9.262 5.861  -1.952 1.918  H28 A1LZ8 62 
# 
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 
A1LZ8 C09 C08 SING N N 1  
A1LZ8 C09 C10 SING N N 2  
A1LZ8 C32 N31 SING N N 3  
A1LZ8 C08 C07 SING N N 4  
A1LZ8 C08 N12 SING N N 5  
A1LZ8 N31 C29 SING N N 6  
A1LZ8 N31 C22 SING N N 7  
A1LZ8 C10 C11 SING N N 8  
A1LZ8 C10 N12 SING N N 9  
A1LZ8 O30 C29 DOUB N N 10 
A1LZ8 C07 N06 SING N N 11 
A1LZ8 C29 C28 SING N N 12 
A1LZ8 C11 N06 SING N N 13 
A1LZ8 N06 C05 SING N N 14 
A1LZ8 C22 C21 DOUB Y N 15 
A1LZ8 C22 C23 SING Y N 16 
A1LZ8 C21 C20 SING Y N 17 
A1LZ8 C05 C04 SING Y N 18 
A1LZ8 C05 C13 DOUB Y N 19 
A1LZ8 C04 C03 DOUB Y N 20 
A1LZ8 O01 C02 DOUB N N 21 
A1LZ8 C13 C14 SING Y N 22 
A1LZ8 C28 C23 SING Y N 23 
A1LZ8 C28 C27 DOUB Y N 24 
A1LZ8 C23 C24 DOUB Y N 25 
A1LZ8 C03 C02 SING N N 26 
A1LZ8 C03 C15 SING Y N 27 
A1LZ8 C20 C19 DOUB Y N 28 
A1LZ8 C14 C15 DOUB Y N 29 
A1LZ8 C02 N17 SING N N 30 
A1LZ8 C15 C16 SING N N 31 
A1LZ8 C27 C26 SING Y N 32 
A1LZ8 C24 C19 SING Y N 33 
A1LZ8 C24 C25 SING Y N 34 
A1LZ8 C19 C18 SING N N 35 
A1LZ8 C26 C25 DOUB Y N 36 
A1LZ8 N17 C18 SING N N 37 
A1LZ8 C18 C34 SING N N 38 
A1LZ8 C18 C33 SING N N 39 
A1LZ8 C34 C33 SING N N 40 
A1LZ8 C04 H1  SING N N 41 
A1LZ8 C07 H2  SING N N 42 
A1LZ8 C07 H3  SING N N 43 
A1LZ8 C08 H4  SING N N 44 
A1LZ8 C09 H5  SING N N 45 
A1LZ8 C10 H6  SING N N 46 
A1LZ8 C11 H7  SING N N 47 
A1LZ8 C11 H8  SING N N 48 
A1LZ8 C13 H9  SING N N 49 
A1LZ8 C14 H10 SING N N 50 
A1LZ8 C16 H11 SING N N 51 
A1LZ8 C16 H12 SING N N 52 
A1LZ8 C16 H13 SING N N 53 
A1LZ8 C20 H14 SING N N 54 
A1LZ8 C21 H15 SING N N 55 
A1LZ8 C25 H16 SING N N 56 
A1LZ8 C26 H17 SING N N 57 
A1LZ8 C27 H18 SING N N 58 
A1LZ8 C32 H19 SING N N 59 
A1LZ8 C32 H20 SING N N 60 
A1LZ8 C32 H21 SING N N 61 
A1LZ8 C33 H22 SING N N 62 
A1LZ8 C33 H23 SING N N 63 
A1LZ8 C34 H24 SING N N 64 
A1LZ8 C34 H25 SING N N 65 
A1LZ8 N12 H26 SING N N 66 
A1LZ8 N17 H27 SING N N 67 
A1LZ8 C09 H28 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 
A1LZ8 InChI            InChI                1.06  "InChI=1S/C28H28N4O2/c1-16-6-7-19(32-14-17-12-18(15-32)29-17)13-22(16)26(33)30-28(10-11-28)23-8-9-24-25-20(23)4-3-5-21(25)27(34)31(24)2/h3-9,13,17-18,29H,10-12,14-15H2,1-2H3,(H,30,33)/t17-,18+" 
A1LZ8 InChIKey         InChI                1.06  NSNJCLUPOYTRHK-HDICACEKSA-N                                                                                                                                                                       
A1LZ8 SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)c2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C)N6C[C@H]7C[C@@H](C6)N7"                                                                                                                         
A1LZ8 SMILES           CACTVS               3.385 "CN1C(=O)c2cccc3c(ccc1c23)C4(CC4)NC(=O)c5cc(ccc5C)N6C[CH]7C[CH](C6)N7"                                                                                                                            
A1LZ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5C(=O)N4C)N6C[C@H]7C[C@@H](C6)N7"                                                                                                                           
A1LZ8 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)NC2(CC2)c3ccc4c5c3cccc5C(=O)N4C)N6CC7CC(C6)N7"                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1LZ8 
_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        "5-[(1~{R},5~{S})-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methyl-~{N}-[1-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)cyclopropyl]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 
A1LZ8 "Create component" 2024-04-03 PDBJ 
A1LZ8 "Initial release"  2024-12-04 RCSB 
# 
