data_A1AAL
# 
_chem_comp.id                                    A1AAL 
_chem_comp.name                                  "(4bS)-1-ethyl-21-methyl-4b,11,12,22-tetrahydro-2H,10H,18H-dibenzo[13',14':6',7'][1,5,9]trioxacyclotetradecino[12',11':4,5]pyrido[2,3-d]pyrimidine-2,4,20(1H,3H)-trione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H27 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-17 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        489.520 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AAL 
_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        8V92 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AAL C10  C1  C 0 1 Y N N N N N 47.446 37.786 -4.001 0.027  2.529  -0.195 C10  A1AAL 1  
A1AAL C13  C2  C 0 1 N N N N N N 47.416 35.213 -5.970 3.516  2.339  0.902  C13  A1AAL 2  
A1AAL C17  C3  C 0 1 Y N N N N N 47.239 31.651 -3.483 6.194  -0.586 0.542  C17  A1AAL 3  
A1AAL C20  C4  C 0 1 Y N N N N N 45.826 32.144 -1.138 4.547  -2.773 0.142  C20  A1AAL 4  
A1AAL C21  C5  C 0 1 Y N N N N N 45.883 33.096 -2.137 4.174  -1.536 -0.346 C21  A1AAL 5  
A1AAL C22  C6  C 0 1 N N N N N N 45.170 34.429 -1.992 2.880  -1.380 -1.105 C22  A1AAL 6  
A1AAL C24  C7  C 0 1 N N N N N N 45.612 36.447 -0.888 0.974  -0.840 0.224  C24  A1AAL 7  
A1AAL C26  C8  C 0 1 N N N N N N 48.957 38.360 -0.907 -2.606 0.034  0.658  C26  A1AAL 8  
A1AAL C01  C9  C 0 1 N N N N N N 45.335 38.148 1.595  -0.242 -2.336 -2.001 C01  A1AAL 9  
A1AAL C02  C10 C 0 1 N N N N N N 46.528 38.185 0.676  -0.996 -1.467 -1.029 C02  A1AAL 10 
A1AAL C03  C11 C 0 1 N N N N N N 46.683 37.378 -0.508 -0.380 -0.697 -0.127 C03  A1AAL 11 
A1AAL C04  C12 C 0 1 N N S N N N 47.817 37.548 -1.489 -1.150 0.415  0.544  C04  A1AAL 12 
A1AAL C05  C13 C 0 1 Y N N N N N 47.273 38.296 -2.720 -1.068 1.686  -0.255 C05  A1AAL 13 
A1AAL C06  C14 C 0 1 Y N N N N N 46.533 39.439 -2.539 -2.148 2.031  -1.056 C06  A1AAL 14 
A1AAL C07  C15 C 0 1 Y N N N N N 46.007 40.122 -3.621 -2.148 3.216  -1.759 C07  A1AAL 15 
A1AAL C08  C16 C 0 1 Y N N N N N 46.199 39.632 -4.890 -1.062 4.066  -1.686 C08  A1AAL 16 
A1AAL C09  C17 C 0 1 Y N N N N N 46.908 38.473 -5.089 0.024  3.724  -0.909 C09  A1AAL 17 
A1AAL C12  C18 C 0 1 N N N N N N 48.494 36.111 -5.388 2.389  2.290  -0.129 C12  A1AAL 18 
A1AAL C14  C19 C 0 1 N N N N N N 47.421 33.827 -5.352 4.836  1.913  0.258  C14  A1AAL 19 
A1AAL C16  C20 C 0 1 Y N N N N N 46.606 32.871 -3.284 4.995  -0.434 -0.136 C16  A1AAL 20 
A1AAL C18  C21 C 0 1 Y N N N N N 47.181 30.700 -2.477 6.568  -1.829 1.018  C18  A1AAL 21 
A1AAL C19  C22 C 0 1 Y N N N N N 46.469 30.936 -1.311 5.745  -2.921 0.819  C19  A1AAL 22 
A1AAL C27  C23 C 0 1 N N N N N N 48.815 39.007 0.367  -3.159 -0.853 -0.221 C27  A1AAL 23 
A1AAL C29  C24 C 0 1 N N N N N N 49.704 40.401 2.223  -5.132 -2.096 -1.041 C29  A1AAL 24 
A1AAL C30  C25 C 0 1 N N N N N N 49.117 41.779 2.153  -5.054 -3.504 -0.448 C30  A1AAL 25 
A1AAL C31  C26 C 0 1 N N N N N N 51.092 39.967 0.257  -5.255 -0.558 0.823  C31  A1AAL 26 
A1AAL C33  C27 C 0 1 N N N N N N 50.226 38.481 -1.591 -3.407 0.595  1.664  C33  A1AAL 27 
A1AAL N28  N1  N 0 1 N N N N N N 49.846 39.780 0.930  -4.497 -1.144 -0.125 N28  A1AAL 28 
A1AAL N32  N2  N 0 1 N N N N N N 51.236 39.277 -1.002 -4.719 0.292  1.718  N32  A1AAL 29 
A1AAL N36  N3  N 0 1 N N N N N N 47.604 38.950 1.111  -2.365 -1.462 -1.156 N36  A1AAL 30 
A1AAL O11  O1  O 0 1 N N N N N N 48.152 36.609 -4.115 1.126  2.221  0.540  O11  A1AAL 31 
A1AAL O15  O2  O 0 1 N N N N N N 46.611 33.895 -4.208 4.620  0.789  -0.595 O15  A1AAL 32 
A1AAL O23  O3  O 0 1 N N N N N N 46.088 35.459 -1.691 1.786  -1.781 -0.287 O23  A1AAL 33 
A1AAL O25  O4  O 0 1 N N N N N N 44.463 36.506 -0.561 1.444  -0.084 1.073  O25  A1AAL 34 
A1AAL O34  O5  O 0 1 N N N N N N 50.444 37.951 -2.622 -2.925 1.359  2.485  O34  A1AAL 35 
A1AAL O35  O6  O 0 1 N N N N N N 51.935 40.658 0.709  -6.443 -0.808 0.871  O35  A1AAL 36 
A1AAL H131 H1  H 0 0 N N N N N N 46.435 35.677 -5.790 3.615  3.358  1.281  H131 A1AAL 37 
A1AAL H132 H2  H 0 0 N N N N N N 47.583 35.117 -7.053 3.282  1.669  1.731  H132 A1AAL 38 
A1AAL H171 H3  H 0 0 N N N N N N 47.766 31.448 -4.404 6.841  0.263  0.694  H171 A1AAL 39 
A1AAL H201 H4  H 0 0 N N N N N N 45.281 32.344 -0.227 3.904  -3.628 -0.011 H201 A1AAL 40 
A1AAL H221 H5  H 0 0 N N N N N N 44.657 34.668 -2.935 2.753  -0.342 -1.406 H221 A1AAL 41 
A1AAL H222 H6  H 0 0 N N N N N N 44.431 34.356 -1.181 2.913  -2.009 -1.997 H222 A1AAL 42 
A1AAL H013 H7  H 0 0 N N N N N N 45.482 38.865 2.416  -0.947 -2.833 -2.667 H013 A1AAL 43 
A1AAL H012 H8  H 0 0 N N N N N N 44.430 38.417 1.031  0.439  -1.719 -2.587 H012 A1AAL 44 
A1AAL H011 H9  H 0 0 N N N N N N 45.222 37.135 2.009  0.328  -3.086 -1.451 H011 A1AAL 45 
A1AAL H041 H10 H 0 0 N N N N N N 48.189 36.560 -1.800 -0.741 0.569  1.538  H041 A1AAL 46 
A1AAL H061 H11 H 0 0 N N N N N N 46.360 39.809 -1.539 -2.999 1.371  -1.127 H061 A1AAL 47 
A1AAL H071 H12 H 0 0 N N N N N N 45.449 41.034 -3.469 -2.999 3.479  -2.372 H071 A1AAL 48 
A1AAL H081 H13 H 0 0 N N N N N N 45.789 40.162 -5.737 -1.065 4.995  -2.234 H081 A1AAL 49 
A1AAL H091 H14 H 0 0 N N N N N N 47.049 38.093 -6.090 0.876  4.388  -0.853 H091 A1AAL 50 
A1AAL H122 H15 H 0 0 N N N N N N 49.426 35.533 -5.302 2.426  3.187  -0.747 H122 A1AAL 51 
A1AAL H121 H16 H 0 0 N N N N N N 48.651 36.961 -6.069 2.509  1.413  -0.764 H121 A1AAL 52 
A1AAL H141 H17 H 0 0 N N N N N N 47.013 33.093 -6.063 5.236  2.740  -0.329 H141 A1AAL 53 
A1AAL H142 H18 H 0 0 N N N N N N 48.446 33.539 -5.075 5.550  1.653  1.040  H142 A1AAL 54 
A1AAL H181 H19 H 0 0 N N N N N N 47.698 29.760 -2.603 7.505  -1.945 1.545  H181 A1AAL 55 
A1AAL H191 H20 H 0 0 N N N N N N 46.418 30.179 -0.543 6.036  -3.891 1.192  H191 A1AAL 56 
A1AAL H291 H21 H 0 0 N N N N N N 49.048 39.772 2.843  -4.616 -2.077 -2.001 H291 A1AAL 57 
A1AAL H292 H22 H 0 0 N N N N N N 50.698 40.467 2.691  -6.177 -1.821 -1.185 H292 A1AAL 58 
A1AAL H301 H23 H 0 0 N N N N N N 49.035 42.195 3.168  -4.009 -3.780 -0.304 H301 A1AAL 59 
A1AAL H302 H24 H 0 0 N N N N N N 49.767 42.424 1.543  -5.570 -3.524 0.512  H302 A1AAL 60 
A1AAL H303 H25 H 0 0 N N N N N N 48.118 41.729 1.696  -5.526 -4.212 -1.129 H303 A1AAL 61 
A1AAL H321 H26 H 0 0 N N N N N N 52.105 39.367 -1.489 -5.277 0.684  2.407  H321 A1AAL 62 
A1AAL H361 H27 H 0 0 N N N N N N 47.525 39.469 1.962  -2.739 -1.887 -1.940 H361 A1AAL 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 
A1AAL C13 C12  SING N N 1  
A1AAL C13 C14  SING N N 2  
A1AAL C12 O11  SING N N 3  
A1AAL C14 O15  SING N N 4  
A1AAL C09 C08  DOUB Y N 5  
A1AAL C09 C10  SING Y N 6  
A1AAL C08 C07  SING Y N 7  
A1AAL O15 C16  SING N N 8  
A1AAL O11 C10  SING N N 9  
A1AAL C10 C05  DOUB Y N 10 
A1AAL C07 C06  DOUB Y N 11 
A1AAL C17 C16  DOUB Y N 12 
A1AAL C17 C18  SING Y N 13 
A1AAL C16 C21  SING Y N 14 
A1AAL C05 C06  SING Y N 15 
A1AAL C05 C04  SING N N 16 
A1AAL O34 C33  DOUB N N 17 
A1AAL C18 C19  DOUB Y N 18 
A1AAL C21 C22  SING N N 19 
A1AAL C21 C20  DOUB Y N 20 
A1AAL C22 O23  SING N N 21 
A1AAL O23 C24  SING N N 22 
A1AAL C33 N32  SING N N 23 
A1AAL C33 C26  SING N N 24 
A1AAL C04 C26  SING N N 25 
A1AAL C04 C03  SING N N 26 
A1AAL C19 C20  SING Y N 27 
A1AAL N32 C31  SING N N 28 
A1AAL C26 C27  DOUB N N 29 
A1AAL C24 O25  DOUB N N 30 
A1AAL C24 C03  SING N N 31 
A1AAL C03 C02  DOUB N N 32 
A1AAL C31 O35  DOUB N N 33 
A1AAL C31 N28  SING N N 34 
A1AAL C27 N28  SING N N 35 
A1AAL C27 N36  SING N N 36 
A1AAL C02 N36  SING N N 37 
A1AAL C02 C01  SING N N 38 
A1AAL N28 C29  SING N N 39 
A1AAL C30 C29  SING N N 40 
A1AAL C13 H131 SING N N 41 
A1AAL C13 H132 SING N N 42 
A1AAL C17 H171 SING N N 43 
A1AAL C20 H201 SING N N 44 
A1AAL C22 H221 SING N N 45 
A1AAL C22 H222 SING N N 46 
A1AAL C01 H013 SING N N 47 
A1AAL C01 H012 SING N N 48 
A1AAL C01 H011 SING N N 49 
A1AAL C04 H041 SING N N 50 
A1AAL C06 H061 SING N N 51 
A1AAL C07 H071 SING N N 52 
A1AAL C08 H081 SING N N 53 
A1AAL C09 H091 SING N N 54 
A1AAL C12 H122 SING N N 55 
A1AAL C12 H121 SING N N 56 
A1AAL C14 H141 SING N N 57 
A1AAL C14 H142 SING N N 58 
A1AAL C18 H181 SING N N 59 
A1AAL C19 H191 SING N N 60 
A1AAL C29 H291 SING N N 61 
A1AAL C29 H292 SING N N 62 
A1AAL C30 H301 SING N N 63 
A1AAL C30 H302 SING N N 64 
A1AAL C30 H303 SING N N 65 
A1AAL N32 H321 SING N N 66 
A1AAL N36 H361 SING N N 67 
# 
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 
A1AAL SMILES           ACDLabs              12.01 "O=C1OCc2ccccc2OCCCOc2ccccc2C2C1=C(C)NC=1N(CC)C(=O)NC(=O)C=12"                                                                                                                                      
A1AAL InChI            InChI                1.06  "InChI=1S/C27H27N3O6/c1-3-30-24-23(25(31)29-27(30)33)22-18-10-5-7-12-20(18)35-14-8-13-34-19-11-6-4-9-17(19)15-36-26(32)21(22)16(2)28-24/h4-7,9-12,22,28H,3,8,13-15H2,1-2H3,(H,29,31,33)/t22-/m1/s1" 
A1AAL InChIKey         InChI                1.06  RGIXLJBDKWVKHS-JOCHJYFZSA-N                                                                                                                                                                         
A1AAL SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)NC(=O)C2=C1NC(=C3[C@H]2c4ccccc4OCCCOc5ccccc5COC3=O)C"                                                                                                                                     
A1AAL SMILES           CACTVS               3.385 "CCN1C(=O)NC(=O)C2=C1NC(=C3[CH]2c4ccccc4OCCCOc5ccccc5COC3=O)C"                                                                                                                                      
A1AAL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1C2=C([C@@H]3c4ccccc4OCCCOc5ccccc5COC(=O)C3=C(N2)C)C(=O)NC1=O"                                                                                                                                  
A1AAL SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1C2=C(C3c4ccccc4OCCCOc5ccccc5COC(=O)C3=C(N2)C)C(=O)NC1=O"                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1AAL 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "(4bS)-1-ethyl-21-methyl-4b,11,12,22-tetrahydro-2H,10H,18H-dibenzo[13',14':6',7'][1,5,9]trioxacyclotetradecino[12',11':4,5]pyrido[2,3-d]pyrimidine-2,4,20(1H,3H)-trione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AAL "Create component" 2023-12-17 RCSB 
A1AAL "Initial release"  2025-03-19 RCSB 
# 
