data_A1EH7
# 
_chem_comp.id                                    A1EH7 
_chem_comp.name                                  "(E)-1-(4-chlorobenzyl)-3-fluoro-1-(3-hydroxypropyl)-1,1,1,1-tetrahydro-1H-2,4-dioxa-1(8,3)-purina-3(1,3)-benzenacyclodecaphane-1,1-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H28 Cl F N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-24 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        542.986 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EH7 
_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        9L3F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EH7 CL23 CL1 CL 0 0 N N N N N N 192.002 217.874 159.886 -4.280 -5.616 -1.799 CL23 A1EH7 1  
A1EH7 N01  N1  N  0 1 N N N N N N 187.867 210.566 159.387 -2.574 2.342  -0.174 N01  A1EH7 2  
A1EH7 C02  C1  C  0 1 N N N N N N 186.881 210.522 160.424 -1.572 2.920  -0.858 C02  A1EH7 3  
A1EH7 N03  N2  N  0 1 N N S N N N 187.213 210.825 161.801 -0.368 2.333  -0.987 N03  A1EH7 4  
A1EH7 C04  C2  C  0 1 Y N N N N N 188.619 211.165 162.148 -0.131 1.098  -0.400 C04  A1EH7 5  
A1EH7 C05  C3  C  0 1 Y N N N N N 189.579 211.199 161.182 -1.153 0.502  0.329  C05  A1EH7 6  
A1EH7 C06  C4  C  0 1 N N N N N N 189.207 210.875 159.731 -2.395 1.158  0.446  C06  A1EH7 7  
A1EH7 N07  N3  N  0 1 Y N N N N N 189.209 211.485 163.296 0.916  0.275  -0.369 N07  A1EH7 8  
A1EH7 C08  C5  C  0 1 Y N N N N N 190.518 211.704 163.087 0.621  -0.810 0.307  C08  A1EH7 9  
A1EH7 N09  N4  N  0 1 Y N N N N N 190.736 211.515 161.766 -0.643 -0.700 0.792  N09  A1EH7 10 
A1EH7 O10  O1  O  0 1 N N N N N N 185.764 210.261 160.176 -1.759 4.004  -1.376 O10  A1EH7 11 
A1EH7 O11  O2  O  0 1 N N N N N N 190.035 210.874 158.899 -3.296 0.661  1.100  O11  A1EH7 12 
A1EH7 C12  C6  C  0 1 N N N N N N 192.008 211.684 161.119 -1.337 -1.669 1.644  C12  A1EH7 13 
A1EH7 C13  C7  C  0 1 Y N N N N N 192.012 213.160 160.795 -2.075 -2.659 0.780  C13  A1EH7 14 
A1EH7 C14  C8  C  0 1 N N N N N N 187.506 210.231 158.027 -3.875 3.011  -0.095 C14  A1EH7 15 
A1EH7 C15  C9  C  0 1 N N N N N N 187.839 211.297 157.005 -3.902 3.932  1.126  C15  A1EH7 16 
A1EH7 C16  C10 C  0 1 N N N N N N 187.971 210.531 155.701 -5.261 4.630  1.208  C16  A1EH7 17 
A1EH7 O17  O3  O  0 1 N N N N N N 187.781 211.388 154.617 -5.286 5.491  2.348  O17  A1EH7 18 
A1EH7 C18  C11 C  0 1 Y N N N N N 192.401 214.143 161.888 -1.447 -3.819 0.368  C18  A1EH7 19 
A1EH7 C19  C12 C  0 1 Y N N N N N 192.398 215.636 161.592 -2.123 -4.728 -0.424 C19  A1EH7 20 
A1EH7 C20  C13 C  0 1 Y N N N N N 191.998 216.128 160.211 -3.430 -4.476 -0.804 C20  A1EH7 21 
A1EH7 C21  C14 C  0 1 Y N N N N N 191.596 215.143 159.121 -4.058 -3.315 -0.390 C21  A1EH7 22 
A1EH7 C22  C15 C  0 1 Y N N N N N 191.599 213.649 159.417 -3.382 -2.410 0.406  C22  A1EH7 23 
A1EH7 O24  O4  O  0 1 N N N N N N 191.485 212.044 164.044 1.405  -1.880 0.505  O24  A1EH7 24 
A1EH7 C25  C16 C  0 1 Y N N N N N 190.940 212.188 165.325 2.741  -1.821 0.684  C25  A1EH7 25 
A1EH7 C26  C17 C  0 1 Y N N N N N 189.823 211.292 165.868 3.481  -0.738 0.237  C26  A1EH7 26 
A1EH7 C27  C18 C  0 1 Y N N N N N 189.268 211.508 167.268 4.849  -0.693 0.448  C27  A1EH7 27 
A1EH7 C28  C19 C  0 1 Y N N N N N 189.817 212.631 168.129 5.489  -1.744 1.096  C28  A1EH7 28 
A1EH7 C29  C20 C  0 1 Y N N N N N 190.933 213.524 167.605 4.750  -2.826 1.534  C29  A1EH7 29 
A1EH7 C30  C21 C  0 1 Y N N N N N 191.491 213.301 166.204 3.384  -2.873 1.336  C30  A1EH7 30 
A1EH7 C31  C22 C  0 1 N N N N N N 185.777 210.689 167.562 4.852  2.554  -0.731 C31  A1EH7 31 
A1EH7 C32  C23 C  0 1 N N N N N N 187.067 211.481 167.780 5.101  1.092  -1.114 C32  A1EH7 32 
A1EH7 O33  O5  O  0 1 N N N N N N 188.234 210.708 167.758 5.574  0.375  0.026  O33  A1EH7 33 
A1EH7 C34  C24 C  0 1 N N N N N N 186.134 210.773 162.770 0.687  2.991  -1.757 C34  A1EH7 34 
A1EH7 C35  C25 C  0 1 N N N N N N 185.797 209.935 166.245 4.276  3.306  -1.934 C35  A1EH7 35 
A1EH7 C36  C26 C  0 1 N N N N N N 186.594 211.078 164.185 2.000  2.937  -0.972 C36  A1EH7 36 
A1EH7 C37  C27 C  0 1 N N N N N N 185.409 210.880 165.115 2.967  3.985  -1.526 C37  A1EH7 37 
A1EH7 F38  F1  F  0 1 N N N N N N 189.317 212.828 169.376 6.825  -1.708 1.294  F38  A1EH7 38 
A1EH7 H121 H1  H  0 0 N N N N N N 192.074 211.076 160.205 -0.609 -2.197 2.260  H121 A1EH7 39 
A1EH7 H122 H2  H  0 0 N N N N N N 192.836 211.422 161.794 -2.046 -1.147 2.286  H122 A1EH7 40 
A1EH7 H141 H3  H  0 0 N N N N N N 186.421 210.052 157.994 -4.036 3.599  -0.998 H141 A1EH7 41 
A1EH7 H142 H4  H  0 0 N N N N N N 188.039 209.310 157.748 -4.663 2.263  -0.004 H142 A1EH7 42 
A1EH7 H151 H5  H  0 0 N N N N N N 188.783 211.801 157.259 -3.741 3.344  2.029  H151 A1EH7 43 
A1EH7 H152 H6  H  0 0 N N N N N N 187.032 212.042 156.940 -3.114 4.680  1.034  H152 A1EH7 44 
A1EH7 H162 H7  H  0 0 N N N N N N 187.214 209.733 155.670 -5.422 5.219  0.305  H162 A1EH7 45 
A1EH7 H161 H8  H  0 0 N N N N N N 188.975 210.086 155.641 -6.049 3.883  1.299  H161 A1EH7 46 
A1EH7 H171 H9  H  0 0 N N N N N N 187.866 210.899 153.807 -6.120 5.968  2.463  H171 A1EH7 47 
A1EH7 H181 H10 H  0 0 N N N N N N 192.678 213.784 162.868 -0.427 -4.016 0.664  H181 A1EH7 48 
A1EH7 H191 H11 H  0 0 N N N N N N 192.679 216.342 162.359 -1.632 -5.634 -0.747 H191 A1EH7 49 
A1EH7 H211 H12 H  0 0 N N N N N N 191.310 215.502 158.143 -5.079 -3.120 -0.683 H211 A1EH7 50 
A1EH7 H221 H13 H  0 0 N N N N N N 191.310 212.942 158.653 -3.872 -1.503 0.729  H221 A1EH7 51 
A1EH7 H261 H14 H  0 0 N N N N N N 189.426 210.499 165.251 2.990  0.075  -0.277 H261 A1EH7 52 
A1EH7 H291 H15 H  0 0 N N N N N N 191.329 214.315 168.225 5.245  -3.644 2.038  H291 A1EH7 53 
A1EH7 H301 H16 H  0 0 N N N N N N 192.282 213.936 165.833 2.815  -3.722 1.686  H301 A1EH7 54 
A1EH7 H312 H17 H  0 0 N N N N N N 184.926 211.386 167.561 4.145  2.597  0.097  H312 A1EH7 55 
A1EH7 H311 H18 H  0 0 N N N N N N 185.658 209.968 168.384 5.793  3.016  -0.430 H311 A1EH7 56 
A1EH7 H321 H19 H  0 0 N N N N N N 187.142 212.240 166.987 4.170  0.645  -1.464 H321 A1EH7 57 
A1EH7 H322 H20 H  0 0 N N N N N N 187.003 211.979 168.759 5.847  1.046  -1.907 H322 A1EH7 58 
A1EH7 H341 H21 H  0 0 N N N N N N 185.369 211.510 162.483 0.813  2.481  -2.712 H341 A1EH7 59 
A1EH7 H342 H22 H  0 0 N N N N N N 185.696 209.764 162.753 0.413  4.031  -1.934 H342 A1EH7 60 
A1EH7 H351 H23 H  0 0 N N N N N N 185.081 209.101 166.288 4.989  4.061  -2.267 H351 A1EH7 61 
A1EH7 H352 H24 H  0 0 N N N N N N 186.808 209.541 166.063 4.085  2.603  -2.745 H352 A1EH7 62 
A1EH7 H361 H25 H  0 0 N N N N N N 187.409 210.396 164.468 1.804  3.143  0.080  H361 A1EH7 63 
A1EH7 H362 H26 H  0 0 N N N N N N 186.948 212.118 164.247 2.443  1.945  -1.072 H362 A1EH7 64 
A1EH7 H372 H27 H  0 0 N N N N N N 185.109 211.851 165.537 3.169  4.734  -0.760 H372 A1EH7 65 
A1EH7 H371 H28 H  0 0 N N N N N N 184.569 210.450 164.550 2.521  4.466  -2.396 H371 A1EH7 66 
# 
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 
A1EH7 O17  C16  SING N N 1  
A1EH7 C16  C15  SING N N 2  
A1EH7 C15  C14  SING N N 3  
A1EH7 C14  N01  SING N N 4  
A1EH7 O11  C06  DOUB N N 5  
A1EH7 C21  C22  DOUB Y N 6  
A1EH7 C21  C20  SING Y N 7  
A1EH7 N01  C06  SING N N 8  
A1EH7 N01  C02  SING N N 9  
A1EH7 C22  C13  SING Y N 10 
A1EH7 C06  C05  SING N N 11 
A1EH7 CL23 C20  SING N N 12 
A1EH7 O10  C02  DOUB N N 13 
A1EH7 C20  C19  DOUB Y N 14 
A1EH7 C02  N03  SING N N 15 
A1EH7 C13  C12  SING N N 16 
A1EH7 C13  C18  DOUB Y N 17 
A1EH7 C12  N09  SING N N 18 
A1EH7 C05  N09  SING Y N 19 
A1EH7 C05  C04  DOUB Y N 20 
A1EH7 C19  C18  SING Y N 21 
A1EH7 N09  C08  SING Y N 22 
A1EH7 N03  C04  SING N N 23 
A1EH7 N03  C34  SING N N 24 
A1EH7 C04  N07  SING Y N 25 
A1EH7 C34  C36  SING N N 26 
A1EH7 C08  N07  DOUB Y N 27 
A1EH7 C08  O24  SING N N 28 
A1EH7 O24  C25  SING N N 29 
A1EH7 C36  C37  SING N N 30 
A1EH7 C37  C35  SING N N 31 
A1EH7 C25  C26  DOUB Y N 32 
A1EH7 C25  C30  SING Y N 33 
A1EH7 C26  C27  SING Y N 34 
A1EH7 C30  C29  DOUB Y N 35 
A1EH7 C35  C31  SING N N 36 
A1EH7 C27  O33  SING N N 37 
A1EH7 C27  C28  DOUB Y N 38 
A1EH7 C31  C32  SING N N 39 
A1EH7 C29  C28  SING Y N 40 
A1EH7 O33  C32  SING N N 41 
A1EH7 C28  F38  SING N N 42 
A1EH7 C12  H121 SING N N 43 
A1EH7 C12  H122 SING N N 44 
A1EH7 C14  H141 SING N N 45 
A1EH7 C14  H142 SING N N 46 
A1EH7 C15  H151 SING N N 47 
A1EH7 C15  H152 SING N N 48 
A1EH7 C16  H162 SING N N 49 
A1EH7 C16  H161 SING N N 50 
A1EH7 O17  H171 SING N N 51 
A1EH7 C18  H181 SING N N 52 
A1EH7 C19  H191 SING N N 53 
A1EH7 C21  H211 SING N N 54 
A1EH7 C22  H221 SING N N 55 
A1EH7 C26  H261 SING N N 56 
A1EH7 C29  H291 SING N N 57 
A1EH7 C30  H301 SING N N 58 
A1EH7 C31  H312 SING N N 59 
A1EH7 C31  H311 SING N N 60 
A1EH7 C32  H321 SING N N 61 
A1EH7 C32  H322 SING N N 62 
A1EH7 C34  H341 SING N N 63 
A1EH7 C34  H342 SING N N 64 
A1EH7 C35  H351 SING N N 65 
A1EH7 C35  H352 SING N N 66 
A1EH7 C36  H361 SING N N 67 
A1EH7 C36  H362 SING N N 68 
A1EH7 C37  H372 SING N N 69 
A1EH7 C37  H371 SING N N 70 
# 
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 
A1EH7 InChI            InChI                1.06  "InChI=1S/C27H28ClFN4O5/c28-19-8-6-18(7-9-19)17-33-23-24-30-26(33)38-20-10-11-21(29)22(16-20)37-15-4-2-1-3-12-31(24)27(36)32(25(23)35)13-5-14-34/h6-11,16,34H,1-5,12-15,17H2" 
A1EH7 InChIKey         InChI                1.06  IKZSODIUDUBEIW-UHFFFAOYSA-N                                                                                                                                                   
A1EH7 SMILES_CANONICAL CACTVS               3.385 "OCCCN1C(=O)[N@]2CCCCCCOc3cc(Oc4nc2c(n4Cc5ccc(Cl)cc5)C1=O)ccc3F"                                                                                                              
A1EH7 SMILES           CACTVS               3.385 "OCCCN1C(=O)[N]2CCCCCCOc3cc(Oc4nc2c(n4Cc5ccc(Cl)cc5)C1=O)ccc3F"                                                                                                               
A1EH7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2c3c4nc2Oc5ccc(c(c5)OCCCCCCN4C(=O)N(C3=O)CCCO)F)Cl"                                                                                                               
A1EH7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cn2c3c4nc2Oc5ccc(c(c5)OCCCCCCN4C(=O)N(C3=O)CCCO)F)Cl"                                                                                                               
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EH7 "Create component" 2024-12-24 PDBC 
A1EH7 "Initial release"  2025-12-03 RCSB 
# 
