data_U00
# 
_chem_comp.id                                    U00 
_chem_comp.name                                  "3-[4-[3-[3,4-dimethoxy-5-[[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methoxy]phenyl]carbonyloxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H48 N3 O12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-28 
_chem_comp.pdbx_modified_date                    2024-08-23 
_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                        726.790 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U00 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        8TZI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
U00 C13  C1  C 0 1 Y N N N N N 34.680 -7.499  -32.590 ? ? ? C13  U00 1   
U00 C17  C2  C 0 1 Y N N N N N 34.273 -7.253  -31.271 ? ? ? C17  U00 2   
U00 C01  C3  C 0 1 N N N N N N 33.550 -16.500 -31.600 ? ? ? C01  U00 3   
U00 C04  C4  C 0 1 Y N N N N N 31.939 -13.454 -31.903 ? ? ? C04  U00 4   
U00 C06  C5  C 0 1 N N N N N N 31.432 -13.742 -34.194 ? ? ? C06  U00 5   
U00 C11  C6  C 0 1 Y N N N N N 33.076 -9.295  -32.764 ? ? ? C11  U00 6   
U00 C12  C7  C 0 1 Y N N N N N 34.085 -8.516  -33.337 ? ? ? C12  U00 7   
U00 C03  C8  C 0 1 Y N N N N N 32.001 -14.740 -31.354 ? ? ? C03  U00 8   
U00 C07  C9  C 0 1 Y N N N N N 31.483 -12.382 -31.143 ? ? ? C07  U00 9   
U00 C09  C10 C 0 1 N N N N N N 31.541 -9.968  -30.857 ? ? ? C09  U00 10  
U00 C10  C11 C 0 1 Y N N N N N 32.664 -9.055  -31.451 ? ? ? C10  U00 11  
U00 C18  C12 C 0 1 Y N N N N N 33.259 -8.039  -30.696 ? ? ? C18  U00 12  
U00 C19  C13 C 0 1 Y N N N N N 31.080 -12.602 -29.825 ? ? ? C19  U00 13  
U00 C20  C14 C 0 1 Y N N N N N 31.148 -13.878 -29.273 ? ? ? C20  U00 14  
U00 C21  C15 C 0 1 N N N N N N 30.699 -14.055 -27.811 ? ? ? C21  U00 15  
U00 C23  C16 C 0 1 N N N N N N 29.540 -15.263 -26.146 ? ? ? C23  U00 16  
U00 C24  C17 C 0 1 N N N N N N 28.236 -14.457 -26.387 ? ? ? C24  U00 17  
U00 C25  C18 C 0 1 N N N N N N 27.459 -14.393 -25.036 ? ? ? C25  U00 18  
U00 C27  C19 C 0 1 N N N N N N 28.056 -12.611 -23.942 ? ? ? C27  U00 19  
U00 C28  C20 C 0 1 N N N N N N 29.332 -11.841 -23.515 ? ? ? C28  U00 20  
U00 C29  C21 C 0 1 N N N N N N 29.785 -12.111 -22.058 ? ? ? C29  U00 21  
U00 C31  C22 C 0 1 N N N N N N 28.615 -13.847 -21.650 ? ? ? C31  U00 22  
U00 C32  C23 C 0 1 N N N N N N 28.104 -14.557 -22.956 ? ? ? C32  U00 23  
U00 C33  C24 C 0 1 N N N N N N 30.475 -13.522 -20.554 ? ? ? C33  U00 24  
U00 C34  C25 C 0 1 N N N N N N 32.037 -13.457 -20.715 ? ? ? C34  U00 25  
U00 C35  C26 C 0 1 N N N N N N 32.743 -14.202 -19.524 ? ? ? C35  U00 26  
U00 C37  C27 C 0 1 N N N N N N 34.565 -15.516 -20.345 ? ? ? C37  U00 27  
U00 C38  C28 C 0 1 Y N N N N N 35.009 -16.182 -21.679 ? ? ? C38  U00 28  
U00 C39  C29 C 0 1 Y N N N N N 36.293 -16.728 -21.794 ? ? ? C39  U00 29  
U00 C40  C30 C 0 1 Y N N N N N 36.690 -17.327 -22.993 ? ? ? C40  U00 30  
U00 C42  C31 C 0 1 N N N N N N 39.071 -17.140 -22.655 ? ? ? C42  U00 31  
U00 C43  C32 C 0 1 Y N N N N N 35.798 -17.378 -24.067 ? ? ? C43  U00 32  
U00 C44  C33 C 0 1 Y N N N N N 34.517 -16.831 -23.951 ? ? ? C44  U00 33  
U00 C46  C34 C 0 1 N N N N N N 32.359 -17.379 -24.719 ? ? ? C46  U00 34  
U00 C47  C35 C 0 1 Y N N N N N 34.125 -16.230 -22.753 ? ? ? C47  U00 35  
U00 C49  C36 C 0 1 N N N N N N 37.123 -17.186 -25.982 ? ? ? C49  U00 36  
U00 C52  C37 C 0 1 Y N N N N N 31.601 -14.951 -30.028 ? ? ? C52  U00 37  
U00 N14  N1  N 0 1 N N N N N N 35.737 -6.687  -33.208 ? ? ? N14  U00 38  
U00 N26  N2  N 0 1 N N N N N N 28.267 -13.887 -24.087 ? ? ? N26  U00 39  
U00 N30  N3  N 0 1 N N N N N N 29.847 -13.363 -21.746 ? ? ? N30  U00 40  
U00 O02  O1  O 0 1 N N N N N N 32.461 -15.806 -32.136 ? ? ? O02  U00 41  
U00 O05  O2  O 0 1 N N N N N N 32.341 -13.237 -33.240 ? ? ? O05  U00 42  
U00 O08  O3  O 0 1 N N N N N N 31.420 -11.082 -31.729 ? ? ? O08  U00 43  
U00 O15  O4  O 0 1 N N N N N N 36.121 -6.937  -34.493 ? ? ? O15  U00 44  
U00 O16  O5  O 0 1 N N N N N N 36.328 -5.694  -32.490 ? ? ? O16  U00 45  
U00 O22  O6  O 0 1 N N N N N N 30.302 -15.327 -27.341 ? ? ? O22  U00 46  
U00 O36  O7  O 0 1 N N N N N N 33.189 -15.467 -19.993 ? ? ? O36  U00 47  
U00 O41  O8  O 0 1 N N N N N N 37.988 -17.905 -23.141 ? ? ? O41  U00 48  
U00 O45  O9  O 0 1 N N N N N N 33.624 -16.879 -25.043 ? ? ? O45  U00 49  
U00 O48  O10 O 0 1 N N N N N N 36.208 -17.979 -25.276 ? ? ? O48  U00 50  
U00 O50  O11 O 0 1 N N N N N N 35.391 -15.065 -19.622 ? ? ? O50  U00 51  
U00 O51  O12 O 0 1 N N N N N N 30.690 -13.112 -27.087 ? ? ? O51  U00 52  
U00 H171 H1  H 0 0 N N N N N N 34.737 -6.463  -30.699 ? ? ? H171 U00 53  
U00 H013 H2  H 0 0 N N N N N N 33.838 -17.314 -32.281 ? ? ? H013 U00 54  
U00 H011 H3  H 0 0 N N N N N N 34.398 -15.811 -31.474 ? ? ? H011 U00 55  
U00 H012 H4  H 0 0 N N N N N N 33.271 -16.921 -30.623 ? ? ? H012 U00 56  
U00 H063 H5  H 0 0 N N N N N N 31.810 -13.537 -35.206 ? ? ? H063 U00 57  
U00 H061 H6  H 0 0 N N N N N N 31.322 -14.828 -34.057 ? ? ? H061 U00 58  
U00 H062 H7  H 0 0 N N N N N N 30.454 -13.255 -34.062 ? ? ? H062 U00 59  
U00 H111 H8  H 0 0 N N N N N N 32.614 -10.085 -33.338 ? ? ? H111 U00 60  
U00 H121 H9  H 0 0 N N N N N N 34.402 -8.700  -34.353 ? ? ? H121 U00 61  
U00 H091 H10 H 0 0 N N N N N N 30.590 -9.418  -30.810 ? ? ? H091 U00 62  
U00 H092 H11 H 0 0 N N N N N N 31.820 -10.305 -29.848 ? ? ? H092 U00 63  
U00 H181 H12 H 0 0 N N N N N N 32.942 -7.860  -29.679 ? ? ? H181 U00 64  
U00 H191 H13 H 0 0 N N N N N N 30.714 -11.778 -29.230 ? ? ? H191 U00 65  
U00 H231 H14 H 0 0 N N N N N N 29.283 -16.283 -25.823 ? ? ? H231 U00 66  
U00 H232 H15 H 0 0 N N N N N N 30.133 -14.769 -25.362 ? ? ? H232 U00 67  
U00 H241 H16 H 0 0 N N N N N N 28.482 -13.440 -26.726 ? ? ? H241 U00 68  
U00 H242 H17 H 0 0 N N N N N N 27.621 -14.959 -27.149 ? ? ? H242 U00 69  
U00 H251 H18 H 0 0 N N N N N N 26.575 -13.748 -25.150 ? ? ? H251 U00 70  
U00 H252 H19 H 0 0 N N N N N N 27.140 -15.405 -24.747 ? ? ? H252 U00 71  
U00 H272 H20 H 0 0 N N N N N N 27.701 -12.201 -24.899 ? ? ? H272 U00 72  
U00 H271 H21 H 0 0 N N N N N N 27.283 -12.467 -23.172 ? ? ? H271 U00 73  
U00 H282 H22 H 0 0 N N N N N N 30.151 -12.132 -24.189 ? ? ? H282 U00 74  
U00 H281 H23 H 0 0 N N N N N N 29.135 -10.764 -23.620 ? ? ? H281 U00 75  
U00 H291 H24 H 0 0 N N N N N N 30.784 -11.671 -21.920 ? ? ? H291 U00 76  
U00 H292 H25 H 0 0 N N N N N N 29.072 -11.621 -21.379 ? ? ? H292 U00 77  
U00 H311 H26 H 0 0 N N N N N N 27.933 -13.015 -21.419 ? ? ? H311 U00 78  
U00 H312 H27 H 0 0 N N N N N N 28.593 -14.578 -20.828 ? ? ? H312 U00 79  
U00 H321 H28 H 0 0 N N N N N N 28.641 -15.512 -23.051 ? ? ? H321 U00 80  
U00 H322 H29 H 0 0 N N N N N N 27.028 -14.752 -22.833 ? ? ? H322 U00 81  
U00 H331 H30 H 0 0 N N N N N N 30.152 -12.723 -19.870 ? ? ? H331 U00 82  
U00 H332 H31 H 0 0 N N N N N N 30.199 -14.500 -20.132 ? ? ? H332 U00 83  
U00 H341 H32 H 0 0 N N N N N N 32.324 -13.936 -21.663 ? ? ? H341 U00 84  
U00 H342 H33 H 0 0 N N N N N N 32.357 -12.405 -20.724 ? ? ? H342 U00 85  
U00 H352 H34 H 0 0 N N N N N N 33.602 -13.611 -19.172 ? ? ? H352 U00 86  
U00 H351 H35 H 0 0 N N N N N N 32.031 -14.341 -18.697 ? ? ? H351 U00 87  
U00 H391 H36 H 0 0 N N N N N N 36.975 -16.686 -20.958 ? ? ? H391 U00 88  
U00 H421 H37 H 0 0 N N N N N N 40.011 -17.686 -22.824 ? ? ? H421 U00 89  
U00 H422 H38 H 0 0 N N N N N N 39.106 -16.176 -23.185 ? ? ? H422 U00 90  
U00 H423 H39 H 0 0 N N N N N N 38.940 -16.962 -21.578 ? ? ? H423 U00 91  
U00 H463 H40 H 0 0 N N N N N N 31.725 -17.385 -25.618 ? ? ? H463 U00 92  
U00 H461 H41 H 0 0 N N N N N N 32.458 -18.405 -24.334 ? ? ? H461 U00 93  
U00 H462 H42 H 0 0 N N N N N N 31.899 -16.741 -23.950 ? ? ? H462 U00 94  
U00 H471 H43 H 0 0 N N N N N N 33.137 -15.803 -22.660 ? ? ? H471 U00 95  
U00 H491 H44 H 0 0 N N N N N N 37.410 -17.697 -26.913 ? ? ? H491 U00 96  
U00 H493 H45 H 0 0 N N N N N N 36.659 -16.218 -26.223 ? ? ? H493 U00 97  
U00 H492 H46 H 0 0 N N N N N N 38.018 -17.020 -25.364 ? ? ? H492 U00 98  
U00 H521 H47 H 0 0 N N N N N N 31.645 -15.940 -29.597 ? ? ? H521 U00 99  
U00 H3   H50 H 0 1 N N N N N N 36.988 -5.267  -33.023 ? ? ? H3   U00 100 
# 
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 
U00 O02 C01  SING N N 1   
U00 C03 O02  SING N N 2   
U00 C04 C03  DOUB Y N 3   
U00 C06 O05  SING N N 4   
U00 O05 C04  SING N N 5   
U00 C07 C04  SING Y N 6   
U00 C09 O08  SING N N 7   
U00 C10 C09  SING N N 8   
U00 C11 C10  DOUB Y N 9   
U00 C12 C11  SING Y N 10  
U00 C13 C12  DOUB Y N 11  
U00 N14 C13  SING N N 12  
U00 C17 C13  SING Y N 13  
U00 C18 C17  DOUB Y N 14  
U00 O08 C07  SING N N 15  
U00 C19 C07  DOUB Y N 16  
U00 C20 C19  SING Y N 17  
U00 C23 O22  SING N N 18  
U00 C24 C23  SING N N 19  
U00 C25 C24  SING N N 20  
U00 N26 C25  SING N N 21  
U00 C27 N26  SING N N 22  
U00 C28 C27  SING N N 23  
U00 C29 C28  SING N N 24  
U00 N30 C29  SING N N 25  
U00 C32 C31  SING N N 26  
U00 C31 N30  SING N N 27  
U00 C33 N30  SING N N 28  
U00 C34 C33  SING N N 29  
U00 C35 C34  SING N N 30  
U00 O36 C35  SING N N 31  
U00 C37 O36  SING N N 32  
U00 C39 C38  DOUB Y N 33  
U00 C40 C39  SING Y N 34  
U00 C42 O41  SING N N 35  
U00 O41 C40  SING N N 36  
U00 C43 C40  DOUB Y N 37  
U00 C46 O45  SING N N 38  
U00 O45 C44  SING N N 39  
U00 C47 C44  DOUB Y N 40  
U00 C44 C43  SING Y N 41  
U00 O48 C43  SING N N 42  
U00 C49 O48  SING N N 43  
U00 C38 C37  SING N N 44  
U00 O50 C37  DOUB N N 45  
U00 O22 C21  SING N N 46  
U00 O51 C21  DOUB N N 47  
U00 C21 C20  SING N N 48  
U00 C52 C20  DOUB Y N 49  
U00 C03 C52  SING Y N 50  
U00 C10 C18  SING Y N 51  
U00 N26 C32  SING N N 52  
U00 C38 C47  SING Y N 53  
U00 O15 N14  DOUB N N 54  
U00 O16 N14  SING N N 55  
U00 C17 H171 SING N N 56  
U00 C01 H013 SING N N 57  
U00 C01 H011 SING N N 58  
U00 C01 H012 SING N N 59  
U00 C06 H063 SING N N 60  
U00 C06 H061 SING N N 61  
U00 C06 H062 SING N N 62  
U00 C11 H111 SING N N 63  
U00 C12 H121 SING N N 64  
U00 C09 H091 SING N N 65  
U00 C09 H092 SING N N 66  
U00 C18 H181 SING N N 67  
U00 C19 H191 SING N N 68  
U00 C23 H231 SING N N 69  
U00 C23 H232 SING N N 70  
U00 C24 H241 SING N N 71  
U00 C24 H242 SING N N 72  
U00 C25 H251 SING N N 73  
U00 C25 H252 SING N N 74  
U00 C27 H272 SING N N 75  
U00 C27 H271 SING N N 76  
U00 C28 H282 SING N N 77  
U00 C28 H281 SING N N 78  
U00 C29 H291 SING N N 79  
U00 C29 H292 SING N N 80  
U00 C31 H311 SING N N 81  
U00 C31 H312 SING N N 82  
U00 C32 H321 SING N N 83  
U00 C32 H322 SING N N 84  
U00 C33 H331 SING N N 85  
U00 C33 H332 SING N N 86  
U00 C34 H341 SING N N 87  
U00 C34 H342 SING N N 88  
U00 C35 H352 SING N N 89  
U00 C35 H351 SING N N 90  
U00 C39 H391 SING N N 91  
U00 C42 H421 SING N N 92  
U00 C42 H422 SING N N 93  
U00 C42 H423 SING N N 94  
U00 C46 H463 SING N N 95  
U00 C46 H461 SING N N 96  
U00 C46 H462 SING N N 97  
U00 C47 H471 SING N N 98  
U00 C49 H491 SING N N 99  
U00 C49 H493 SING N N 100 
U00 C49 H492 SING N N 101 
U00 C52 H521 SING N N 102 
U00 O16 H3   SING N N 103 
# 
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 
U00 InChI            InChI                1.06  "InChI=1S/C37H48N3O12/c1-45-30-21-27(22-31(46-2)34(30)48-4)36(41)50-19-7-15-38-13-6-14-39(18-17-38)16-8-20-51-37(42)28-23-32(47-3)35(49-5)33(24-28)52-25-26-9-11-29(12-10-26)40(43)44/h9-12,21-24H,6-8,13-20,25H2,1-5H3,(H,43,44)" 
U00 InChIKey         InChI                1.06  FYGGONUIBVHTIS-UHFFFAOYSA-N                                                                                                                                                                                                        
U00 SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OCc4ccc(cc4)[N](O)=O)c3)CC2"                                                                                                                                            
U00 SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OCc4ccc(cc4)[N](O)=O)c3)CC2"                                                                                                                                            
U00 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OCc4ccc(cc4)[N](=O)O)OC)OC"                                                                                                                                            
U00 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OCc4ccc(cc4)[N](=O)O)OC)OC"                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           U00 
_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        "3-[4-[3-[3,4-dimethoxy-5-[[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]methoxy]phenyl]carbonyloxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
U00 "Create component" 2023-08-28 RCSB 
U00 "Initial release"  2024-08-28 RCSB 
# 
