data_A1ID2
# 
_chem_comp.id                                    A1ID2 
_chem_comp.name                                  "~{N}-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-9,10-bis(oxidanylidene)anthracene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H23 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-13 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        449.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ID2 
_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        9FOA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1ID2 C10  C1  C 0 1 Y N N N N N 26.809 24.119 15.020 4.752  0.928  0.329  C10  A1ID2 1  
A1ID2 C21  C2  C 0 1 N N N N N N 25.260 17.485 13.121 -2.536 -0.204 0.619  C21  A1ID2 2  
A1ID2 C22  C3  C 0 1 N N N N N N 25.895 18.155 11.912 -3.872 -0.950 0.606  C22  A1ID2 3  
A1ID2 C23  C4  C 0 1 N N N N N N 27.011 17.332 11.289 -5.016 0.048  0.796  C23  A1ID2 4  
A1ID2 C01  C5  C 0 1 Y N N N N N 25.442 28.357 12.466 9.535  -0.366 -1.031 C01  A1ID2 5  
A1ID2 C03  C6  C 0 1 Y N N N N N 27.103 27.811 14.111 8.421  1.672  -0.419 C03  A1ID2 6  
A1ID2 C05  C7  C 0 1 Y N N N N N 25.591 26.107 13.305 7.246  -0.440 -0.310 C05  A1ID2 7  
A1ID2 C06  C8  C 0 1 Y N N N N N 24.986 27.050 12.473 8.389  -1.094 -0.757 C06  A1ID2 8  
A1ID2 C07  C9  C 0 1 N N N N N N 25.091 24.722 13.300 6.012  -1.200 -0.014 C07  A1ID2 9  
A1ID2 C09  C10 C 0 1 Y N N N N N 25.749 23.743 14.180 4.737  -0.469 0.158  C09  A1ID2 10 
A1ID2 C11  C11 C 0 1 N N N N N N 27.333 25.502 15.012 6.045  1.651  0.335  C11  A1ID2 11 
A1ID2 C13  C12 C 0 1 Y N N N N N 27.419 23.157 15.825 3.556  1.622  0.485  C13  A1ID2 12 
A1ID2 C14  C13 C 0 1 Y N N N N N 26.983 21.845 15.791 2.354  0.939  0.472  C14  A1ID2 13 
A1ID2 C15  C14 C 0 1 Y N N N N N 25.938 21.465 14.956 2.332  -0.445 0.303  C15  A1ID2 14 
A1ID2 C16  C15 C 0 1 Y N N N N N 25.320 22.418 14.155 3.526  -1.152 0.150  C16  A1ID2 15 
A1ID2 C17  C16 C 0 1 N N N N N N 25.544 20.029 14.859 1.040  -1.167 0.290  C17  A1ID2 16 
A1ID2 C20  C17 C 0 1 N N N N N N 24.186 18.329 13.784 -1.392 -1.202 0.429  C20  A1ID2 17 
A1ID2 C02  C18 C 0 1 Y N N N N N 26.492 28.736 13.279 9.551  1.006  -0.864 C02  A1ID2 18 
A1ID2 C04  C19 C 0 1 Y N N N N N 26.660 26.488 14.132 7.262  0.957  -0.139 C04  A1ID2 19 
A1ID2 C24  C20 C 0 1 N N S N N N 27.652 17.990 10.085 -6.351 -0.699 0.783  C24  A1ID2 20 
A1ID2 C25  C21 C 0 1 N N S N N N 28.996 17.387 9.664  -7.527 0.281  0.967  C25  A1ID2 21 
A1ID2 C27  C22 C 0 1 N N N N N N 29.291 15.393 8.513  -7.987 1.945  -0.539 C27  A1ID2 22 
A1ID2 C30  C23 C 0 1 N N R N N N 29.277 17.680 8.172  -8.749 -0.109 0.127  C30  A1ID2 23 
A1ID2 C31  C24 C 0 1 N N N N N N 28.087 18.473 7.630  -8.510 -1.389 -0.698 C31  A1ID2 24 
A1ID2 N19  N1  N 0 1 N N N N N N 24.616 19.709 13.956 -0.113 -0.487 0.442  N19  A1ID2 25 
A1ID2 N26  N2  N 0 1 N N N N N N 29.077 15.942 9.721  -7.142 1.602  0.443  N26  A1ID2 26 
A1ID2 N29  N3  N 0 1 N N N N N N 29.493 16.349 7.612  -8.933 1.029  -0.786 N29  A1ID2 27 
A1ID2 O08  O1  O 0 1 N N N N N N 24.162 24.391 12.574 6.044  -2.410 0.088  O08  A1ID2 28 
A1ID2 O12  O2  O 0 1 N N N N N N 28.320 25.809 15.673 6.106  2.799  0.725  O12  A1ID2 29 
A1ID2 O18  O3  O 0 1 N N N N N N 26.061 19.190 15.583 1.020  -2.374 0.143  O18  A1ID2 30 
A1ID2 O28  O4  O 0 1 N N N N N N 29.333 14.181 8.287  -7.902 2.992  -1.151 O28  A1ID2 31 
A1ID2 S32  S1  S 0 1 N N N N N N 26.653 17.883 8.567  -6.680 -1.418 -0.877 S32  A1ID2 32 
A1ID2 H212 H1  H 0 0 N N N N N N 26.048 17.280 13.860 -2.520 0.526  -0.190 H212 A1ID2 33 
A1ID2 H211 H2  H 0 0 N N N N N N 24.807 16.537 12.796 -2.416 0.309  1.574  H211 A1ID2 34 
A1ID2 H221 H3  H 0 0 N N N N N N 25.116 18.318 11.153 -3.992 -1.463 -0.348 H221 A1ID2 35 
A1ID2 H222 H4  H 0 0 N N N N N N 26.309 19.124 12.227 -3.888 -1.680 1.416  H222 A1ID2 36 
A1ID2 H232 H5  H 0 0 N N N N N N 27.788 17.168 12.050 -4.895 0.561  1.750  H232 A1ID2 37 
A1ID2 H231 H6  H 0 0 N N N N N N 26.595 16.363 10.975 -4.999 0.778  -0.013 H231 A1ID2 38 
A1ID2 H011 H7  H 0 0 N N N N N N 24.974 29.085 11.820 10.422 -0.874 -1.379 H011 A1ID2 39 
A1ID2 H031 H8  H 0 0 N N N N N N 27.923 28.115 14.744 8.441  2.744  -0.289 H031 A1ID2 40 
A1ID2 H061 H9  H 0 0 N N N N N N 24.163 26.761 11.836 8.383  -2.165 -0.890 H061 A1ID2 41 
A1ID2 H131 H10 H 0 0 N N N N N N 28.234 23.437 16.476 3.568  2.694  0.617  H131 A1ID2 42 
A1ID2 H141 H11 H 0 0 N N N N N N 27.459 21.107 16.420 1.427  1.481  0.593  H141 A1ID2 43 
A1ID2 H161 H12 H 0 0 N N N N N N 24.503 22.130 13.510 3.510  -2.224 0.020  H161 A1ID2 44 
A1ID2 H201 H13 H 0 0 N N N N N N 23.955 17.902 14.771 -1.408 -1.932 1.239  H201 A1ID2 45 
A1ID2 H202 H14 H 0 0 N N N N N N 23.282 18.313 13.157 -1.512 -1.715 -0.525 H202 A1ID2 46 
A1ID2 H021 H15 H 0 0 N N N N N N 26.839 29.759 13.266 10.451 1.562  -1.081 H021 A1ID2 47 
A1ID2 H241 H16 H 0 0 N N N N N N 27.786 19.063 10.285 -6.367 -1.473 1.550  H241 A1ID2 48 
A1ID2 H251 H17 H 0 0 N N N N N N 29.796 17.836 10.271 -7.798 0.352  2.020  H251 A1ID2 49 
A1ID2 H301 H18 H 0 0 N N N N N N 30.191 18.286 8.087  -9.624 -0.226 0.767  H301 A1ID2 50 
A1ID2 H311 H19 H 0 0 N N N N N N 28.236 19.551 7.792  -8.860 -2.268 -0.159 H311 A1ID2 51 
A1ID2 H312 H20 H 0 0 N N N N N N 27.952 18.279 6.556  -8.995 -1.316 -1.672 H312 A1ID2 52 
A1ID2 H191 H21 H 0 0 N N N N N N 24.210 20.426 13.390 -0.097 0.475  0.559  H191 A1ID2 53 
A1ID2 H261 H22 H 0 0 N N N N N N 28.984 15.412 10.564 -6.398 2.138  0.759  H261 A1ID2 54 
A1ID2 H291 H23 H 0 0 N N N N N N 29.761 16.177 6.664  -9.628 1.105  -1.458 H291 A1ID2 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 
A1ID2 C02 C01  DOUB Y N 1  
A1ID2 C03 C02  SING Y N 2  
A1ID2 C04 C03  DOUB Y N 3  
A1ID2 C05 C04  SING Y N 4  
A1ID2 C06 C05  DOUB Y N 5  
A1ID2 C07 C05  SING N N 6  
A1ID2 O08 C07  DOUB N N 7  
A1ID2 C09 C07  SING N N 8  
A1ID2 C10 C09  DOUB Y N 9  
A1ID2 O12 C11  DOUB N N 10 
A1ID2 C11 C10  SING N N 11 
A1ID2 C13 C10  SING Y N 12 
A1ID2 C14 C13  DOUB Y N 13 
A1ID2 C15 C14  SING Y N 14 
A1ID2 C16 C15  DOUB Y N 15 
A1ID2 C17 C15  SING N N 16 
A1ID2 O18 C17  DOUB N N 17 
A1ID2 N19 C17  SING N N 18 
A1ID2 C20 N19  SING N N 19 
A1ID2 C21 C20  SING N N 20 
A1ID2 C22 C21  SING N N 21 
A1ID2 C23 C22  SING N N 22 
A1ID2 C24 C23  SING N N 23 
A1ID2 C25 C24  SING N N 24 
A1ID2 N26 C25  SING N N 25 
A1ID2 C27 N26  SING N N 26 
A1ID2 O28 C27  DOUB N N 27 
A1ID2 N29 C27  SING N N 28 
A1ID2 C30 N29  SING N N 29 
A1ID2 C31 C30  SING N N 30 
A1ID2 S32 C31  SING N N 31 
A1ID2 C01 C06  SING Y N 32 
A1ID2 C04 C11  SING N N 33 
A1ID2 C09 C16  SING Y N 34 
A1ID2 C24 S32  SING N N 35 
A1ID2 C25 C30  SING N N 36 
A1ID2 C21 H212 SING N N 37 
A1ID2 C21 H211 SING N N 38 
A1ID2 C22 H221 SING N N 39 
A1ID2 C22 H222 SING N N 40 
A1ID2 C23 H232 SING N N 41 
A1ID2 C23 H231 SING N N 42 
A1ID2 C01 H011 SING N N 43 
A1ID2 C03 H031 SING N N 44 
A1ID2 C06 H061 SING N N 45 
A1ID2 C13 H131 SING N N 46 
A1ID2 C14 H141 SING N N 47 
A1ID2 C16 H161 SING N N 48 
A1ID2 C20 H201 SING N N 49 
A1ID2 C20 H202 SING N N 50 
A1ID2 C02 H021 SING N N 51 
A1ID2 C24 H241 SING N N 52 
A1ID2 C25 H251 SING N N 53 
A1ID2 C30 H301 SING N N 54 
A1ID2 C31 H311 SING N N 55 
A1ID2 C31 H312 SING N N 56 
A1ID2 N19 H191 SING N N 57 
A1ID2 N26 H261 SING N N 58 
A1ID2 N29 H291 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 
A1ID2 InChI            InChI                1.06  "InChI=1S/C24H23N3O4S/c28-21-14-5-1-2-6-15(14)22(29)17-11-13(8-9-16(17)21)23(30)25-10-4-3-7-19-20-18(12-32-19)26-24(31)27-20/h1-2,5-6,8-9,11,18-20H,3-4,7,10,12H2,(H,25,30)(H2,26,27,31)/t18-,19-,20-/m0/s1" 
A1ID2 InChIKey         InChI                1.06  ISFDLFAYCAKKAR-UFYCRDLUSA-N                                                                                                                                                                                  
A1ID2 SMILES_CANONICAL CACTVS               3.385 "O=C1N[C@H]2CS[C@@H](CCCCNC(=O)c3ccc4C(=O)c5ccccc5C(=O)c4c3)[C@H]2N1"                                                                                                                                        
A1ID2 SMILES           CACTVS               3.385 "O=C1N[CH]2CS[CH](CCCCNC(=O)c3ccc4C(=O)c5ccccc5C(=O)c4c3)[CH]2N1"                                                                                                                                            
A1ID2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C(=O)NCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5"                                                                                                                                    
A1ID2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C(=O)NCCCCC4C5C(CS4)NC(=O)N5"                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1ID2 
_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        "~{N}-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-9,10-bis(oxidanylidene)anthracene-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ID2 "Create component" 2024-06-13 PDBE 
A1ID2 "Initial release"  2025-01-15 RCSB 
# 
