data_A1LZA
# 
_chem_comp.id                                    A1LZA 
_chem_comp.name                                  "5-[(2-methylphenyl)methyl]-11-(phenylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H26 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-16 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        386.489 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZA 
_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        8YLB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LZA C02 C1  C 0 1 N N N N N N -24.313 -5.961 -65.627 2.886  2.580  -0.424 C02  A1LZA 1  
A1LZA C03 C2  C 0 1 N N N N N N -23.338 -5.370 -66.437 1.454  2.580  -0.961 C03  A1LZA 2  
A1LZA C04 C3  C 0 1 N N N N N N -22.001 -5.869 -66.351 0.595  1.662  -0.132 C04  A1LZA 3  
A1LZA C05 C4  C 0 1 N N N N N N -21.749 -6.913 -65.489 1.123  0.732  0.679  C05  A1LZA 4  
A1LZA C06 C5  C 0 1 N N N N N N -22.792 -7.469 -64.695 2.606  0.547  0.838  C06  A1LZA 5  
A1LZA C07 C6  C 0 1 N N N N N N -20.409 -7.411 -65.398 0.241  -0.101 1.421  C07  A1LZA 6  
A1LZA C10 C7  C 0 1 Y N N N N N -24.316 -7.250 -59.684 6.045  -2.963 -0.327 C10  A1LZA 7  
A1LZA C12 C8  C 0 1 Y N N N N N -24.387 -8.522 -61.720 5.253  -1.117 0.976  C12  A1LZA 8  
A1LZA C13 C9  C 0 1 Y N N N N N -24.798 -7.404 -62.429 5.226  -0.328 -0.159 C13  A1LZA 9  
A1LZA C14 C10 C 0 1 Y N N N N N -24.972 -6.206 -61.749 5.602  -0.858 -1.379 C14  A1LZA 10 
A1LZA C15 C11 C 0 1 N N N N N N -25.065 -7.542 -63.949 4.779  1.109  -0.067 C15  A1LZA 11 
A1LZA C18 C12 C 0 1 N N N N N N -20.886 -4.336 -68.040 -1.572 2.723  -1.021 C18  A1LZA 12 
A1LZA C19 C13 C 0 1 N N N N N N -19.552 -4.270 -68.484 -3.029 2.368  -0.680 C19  A1LZA 13 
A1LZA C21 C14 C 0 1 N N N N N N -19.746 -5.853 -66.994 -1.592 0.986  0.501  C21  A1LZA 14 
A1LZA C22 C15 C 0 1 N N N N N N -17.456 -5.527 -67.898 -4.044 0.574  0.911  C22  A1LZA 15 
A1LZA C23 C16 C 0 1 Y N N N N N -16.549 -4.455 -67.240 -4.523 -0.531 0.006  C23  A1LZA 16 
A1LZA C24 C17 C 0 1 Y N N N N N -15.471 -4.002 -67.982 -3.825 -0.830 -1.150 C24  A1LZA 17 
A1LZA C26 C18 C 0 1 Y N N N N N -14.789 -2.543 -66.180 -5.402 -2.560 -1.655 C26  A1LZA 18 
A1LZA C28 C19 C 0 1 Y N N N N N -16.725 -3.941 -65.942 -5.657 -1.251 0.333  C28  A1LZA 19 
A1LZA C29 C20 C 0 1 N N N N N N -17.870 -4.374 -65.028 -6.414 -0.929 1.596  C29  A1LZA 20 
A1LZA N16 N1  N 0 1 N N N N N N -19.447 -6.880 -66.139 -1.079 0.059  1.303  N16  A1LZA 21 
A1LZA C09 C21 C 0 1 Y N N N N N -24.740 -6.126 -60.384 6.011  -2.175 -1.463 C09  A1LZA 22 
A1LZA C11 C22 C 0 1 Y N N N N N -24.152 -8.453 -60.361 5.664  -2.434 0.891  C11  A1LZA 23 
A1LZA C25 C23 C 0 1 Y N N N N N -14.603 -3.050 -67.460 -4.264 -1.844 -1.980 C25  A1LZA 24 
A1LZA C27 C24 C 0 1 Y N N N N N -15.854 -2.993 -65.423 -6.096 -2.265 -0.497 C27  A1LZA 25 
A1LZA N01 N2  N 0 1 N N N N N N -24.007 -6.952 -64.767 3.326  1.184  -0.270 N01  A1LZA 26 
A1LZA N17 N3  N 0 1 N N N N N N -20.947 -5.345 -67.116 -0.769 1.788  -0.217 N17  A1LZA 27 
A1LZA N20 N4  N 0 1 N N N N N N -18.877 -5.201 -67.808 -2.917 1.267  0.282  N20  A1LZA 28 
A1LZA O08 O1  O 0 1 N N N N N N -20.170 -8.305 -64.678 0.690  -0.962 2.162  O08  A1LZA 29 
A1LZA H1  H1  H 0 0 N N N N N N -24.749 -5.151 -65.024 3.541  3.095  -1.128 H021 A1LZA 30 
A1LZA H2  H2  H 0 0 N N N N N N -23.305 -4.301 -66.182 1.051  3.592  -0.916 H031 A1LZA 31 
A1LZA H3  H3  H 0 0 N N N N N N -22.878 -8.529 -64.975 2.927  0.994  1.779  H061 A1LZA 32 
A1LZA H4  H4  H 0 0 N N N N N N -24.116 -7.189 -58.624 6.365  -3.992 -0.393 H101 A1LZA 33 
A1LZA H5  H5  H 0 0 N N N N N N -24.249 -9.460 -62.238 4.955  -0.704 1.928  H121 A1LZA 34 
A1LZA H6  H6  H 0 0 N N N N N N -25.291 -5.327 -62.289 5.580  -0.241 -2.266 H141 A1LZA 35 
A1LZA H7  H7  H 0 0 N N N N N N -26.014 -7.039 -64.186 5.029  1.505  0.917  H152 A1LZA 36 
A1LZA H8  H8  H 0 0 N N N N N N -25.145 -8.611 -64.196 5.284  1.696  -0.834 H151 A1LZA 37 
A1LZA H9  H9  H 0 0 N N N N N N -21.179 -3.382 -67.578 -1.382 2.572  -2.084 H181 A1LZA 38 
A1LZA H10 H10 H 0 0 N N N N N N -19.501 -4.474 -69.564 -3.534 3.221  -0.227 H191 A1LZA 39 
A1LZA H11 H11 H 0 0 N N N N N N -17.284 -6.490 -67.394 -4.856 1.281  1.082  H222 A1LZA 40 
A1LZA H12 H12 H 0 0 N N N N N N -17.182 -5.615 -68.960 -3.725 0.151  1.864  H221 A1LZA 41 
A1LZA H13 H13 H 0 0 N N N N N N -15.303 -4.392 -68.975 -2.937 -0.270 -1.404 H241 A1LZA 42 
A1LZA H14 H14 H 0 0 N N N N N N -14.109 -1.805 -65.781 -5.745 -3.352 -2.304 H261 A1LZA 43 
A1LZA H15 H15 H 0 0 N N N N N N -17.552 -5.237 -64.424 -7.221 -0.233 1.368  H293 A1LZA 44 
A1LZA H16 H16 H 0 0 N N N N N N -18.143 -3.542 -64.363 -6.832 -1.846 2.012  H291 A1LZA 45 
A1LZA H17 H17 H 0 0 N N N N N N -18.740 -4.655 -65.639 -5.738 -0.477 2.321  H292 A1LZA 46 
A1LZA H18 H18 H 0 0 N N N N N N -24.889 -5.191 -59.865 6.305  -2.589 -2.416 H091 A1LZA 47 
A1LZA H19 H19 H 0 0 N N N N N N -23.840 -9.336 -59.823 5.687  -3.050 1.778  H111 A1LZA 48 
A1LZA H20 H20 H 0 0 N N N N N N -13.774 -2.700 -68.057 -3.720 -2.076 -2.883 H251 A1LZA 49 
A1LZA H21 H21 H 0 0 N N N N N N -16.009 -2.607 -64.426 -6.985 -2.824 -0.243 H271 A1LZA 50 
A1LZA H22 H22 H 0 1 N N N N N N -25.078 -6.365 -66.306 2.918  3.083  0.542  H2   A1LZA 51 
A1LZA H23 H23 H 0 1 N N N N N N -23.665 -5.488 -67.481 1.456  2.238  -1.996 H3   A1LZA 52 
A1LZA H24 H24 H 0 1 N N N N N N -22.472 -7.391 -63.645 2.836  -0.519 0.850  H4   A1LZA 53 
A1LZA H25 H25 H 0 1 N N N N N N -21.556 -4.555 -68.885 -1.354 3.753  -0.739 H5   A1LZA 54 
A1LZA H26 H26 H 0 1 N N N N N N -19.133 -3.274 -68.279 -3.561 2.040  -1.574 H6   A1LZA 55 
# 
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 
A1LZA C19 C18 SING N N 1  
A1LZA C19 N20 SING N N 2  
A1LZA C18 N17 SING N N 3  
A1LZA C24 C25 DOUB Y N 4  
A1LZA C24 C23 SING Y N 5  
A1LZA C22 N20 SING N N 6  
A1LZA C22 C23 SING N N 7  
A1LZA N20 C21 SING N N 8  
A1LZA C25 C26 SING Y N 9  
A1LZA C23 C28 DOUB Y N 10 
A1LZA N17 C21 SING N N 11 
A1LZA N17 C04 SING N N 12 
A1LZA C21 N16 DOUB N N 13 
A1LZA C03 C04 SING N N 14 
A1LZA C03 C02 SING N N 15 
A1LZA C04 C05 DOUB N N 16 
A1LZA C26 C27 DOUB Y N 17 
A1LZA N16 C07 SING N N 18 
A1LZA C28 C27 SING Y N 19 
A1LZA C28 C29 SING N N 20 
A1LZA C02 N01 SING N N 21 
A1LZA C05 C07 SING N N 22 
A1LZA C05 C06 SING N N 23 
A1LZA C07 O08 DOUB N N 24 
A1LZA N01 C06 SING N N 25 
A1LZA N01 C15 SING N N 26 
A1LZA C15 C13 SING N N 27 
A1LZA C13 C14 DOUB Y N 28 
A1LZA C13 C12 SING Y N 29 
A1LZA C14 C09 SING Y N 30 
A1LZA C12 C11 DOUB Y N 31 
A1LZA C09 C10 DOUB Y N 32 
A1LZA C11 C10 SING Y N 33 
A1LZA C02 H1  SING N N 34 
A1LZA C03 H2  SING N N 35 
A1LZA C06 H3  SING N N 36 
A1LZA C10 H4  SING N N 37 
A1LZA C12 H5  SING N N 38 
A1LZA C14 H6  SING N N 39 
A1LZA C15 H7  SING N N 40 
A1LZA C15 H8  SING N N 41 
A1LZA C18 H9  SING N N 42 
A1LZA C19 H10 SING N N 43 
A1LZA C22 H11 SING N N 44 
A1LZA C22 H12 SING N N 45 
A1LZA C24 H13 SING N N 46 
A1LZA C26 H14 SING N N 47 
A1LZA C29 H15 SING N N 48 
A1LZA C29 H16 SING N N 49 
A1LZA C29 H17 SING N N 50 
A1LZA C09 H18 SING N N 51 
A1LZA C11 H19 SING N N 52 
A1LZA C25 H20 SING N N 53 
A1LZA C27 H21 SING N N 54 
A1LZA C02 H22 SING N N 55 
A1LZA C03 H23 SING N N 56 
A1LZA C06 H24 SING N N 57 
A1LZA C18 H25 SING N N 58 
A1LZA C19 H26 SING N N 59 
# 
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 
A1LZA InChI            InChI                1.06  "InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-27-13-14-28-22-11-12-26(15-19-8-3-2-4-9-19)17-21(22)23(29)25-24(27)28/h2-10H,11-17H2,1H3" 
A1LZA InChIKey         InChI                1.06  CPQVAKZHOMXNHY-UHFFFAOYSA-N                                                                                                           
A1LZA SMILES_CANONICAL CACTVS               3.385 "Cc1ccccc1CN2CCN3C4=C(CN(CC4)Cc5ccccc5)C(=O)N=C23"                                                                                    
A1LZA SMILES           CACTVS               3.385 "Cc1ccccc1CN2CCN3C4=C(CN(CC4)Cc5ccccc5)C(=O)N=C23"                                                                                    
A1LZA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1CN2CCN3C2=NC(=O)C4=C3CCN(C4)Cc5ccccc5"                                                                                      
A1LZA SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1CN2CCN3C2=NC(=O)C4=C3CCN(C4)Cc5ccccc5"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1LZA 
_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-[(2-methylphenyl)methyl]-11-(phenylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LZA "Create component" 2024-03-16 PDBJ 
A1LZA "Initial release"  2024-05-15 RCSB 
# 
