data_A1ERR
# 
_chem_comp.id                                    A1ERR 
_chem_comp.name                                  "~{N}-[[5-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]-2-fluoranyl-4-oxidanyl-phenyl]methyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H26 F N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-10 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        507.517 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ERR 
_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        9VCI 
_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 
A1ERR O1  O1  O 0 1 N N N N N N 23.364 5.834  0.568  -1.958 -1.284 0.270  O1  A1ERR 1  
A1ERR C2  C1  C 0 1 N N N N N N 22.192 6.043  0.295  -2.703 -0.335 0.106  C2  A1ERR 2  
A1ERR N3  N1  N 0 1 N N N N N N 21.646 7.220  -0.167 -4.046 -0.403 0.050  N3  A1ERR 3  
A1ERR C4  C2  C 0 1 N N N N N N 22.440 8.425  -0.473 -4.846 -1.625 0.171  C4  A1ERR 4  
A1ERR C5  C3  C 0 1 N N N N N N 23.188 8.297  -1.793 -4.575 -2.282 1.527  C5  A1ERR 5  
A1ERR C6  C4  C 0 1 N N N N N N 23.918 9.589  -2.100 -5.365 -3.589 1.623  C6  A1ERR 6  
A1ERR N7  N2  N 0 1 N N N N N N 24.836 9.937  -0.983 -4.962 -4.488 0.534  N7  A1ERR 7  
A1ERR C8  C5  C 0 1 N N N N N N 24.097 10.108 0.295  -5.256 -3.898 -0.778 C8  A1ERR 8  
A1ERR C9  C6  C 0 1 N N N N N N 23.373 8.828  0.657  -4.462 -2.600 -0.945 C9  A1ERR 9  
A1ERR C10 C7  C 0 1 Y N N N N N 20.290 7.051  -0.379 -4.546 0.872  -0.140 C10 A1ERR 10 
A1ERR N11 N3  N 0 1 Y N N N N N 19.439 7.949  -0.883 -5.768 1.379  -0.265 N11 A1ERR 11 
A1ERR C12 C8  C 0 1 Y N N N N N 18.217 7.437  -1.028 -5.943 2.673  -0.442 C12 A1ERR 12 
A1ERR N13 N4  N 0 1 Y N N N N N 17.786 6.208  -0.736 -4.933 3.519  -0.504 N13 A1ERR 13 
A1ERR C14 C9  C 0 1 Y N N N N N 18.660 5.319  -0.221 -3.676 3.094  -0.388 C14 A1ERR 14 
A1ERR N15 N5  N 0 1 N N N N N N 18.208 4.100  0.093  -2.618 3.988  -0.453 N15 A1ERR 15 
A1ERR C16 C10 C 0 1 Y N N N N N 19.977 5.721  -0.034 -3.448 1.732  -0.199 C16 A1ERR 16 
A1ERR N17 N6  N 0 1 N N N N N N 21.160 5.113  0.365  -2.309 0.945  -0.041 N17 A1ERR 17 
A1ERR C18 C11 C 0 1 Y N N N N N 21.354 3.713  0.606  -0.984 1.406  -0.032 C18 A1ERR 18 
A1ERR C19 C12 C 0 1 Y N N N N N 21.090 2.800  -0.408 -0.388 1.782  1.164  C19 A1ERR 19 
A1ERR C20 C13 C 0 1 Y N N N N N 21.453 1.474  -0.264 0.916  2.235  1.172  C20 A1ERR 20 
A1ERR C21 C14 C 0 1 Y N N N N N 22.083 1.056  0.898  1.631  2.316  -0.015 C21 A1ERR 21 
A1ERR O22 O2  O 0 1 N N N N N N 22.574 -0.248 0.969  2.915  2.762  -0.006 O22 A1ERR 22 
A1ERR C23 C15 C 0 1 Y N N N N N 23.399 -0.570 2.028  3.908  1.847  0.156  C23 A1ERR 23 
A1ERR C24 C16 C 0 1 Y N N N N N 24.772 -0.378 2.004  3.599  0.503  0.287  C24 A1ERR 24 
A1ERR C25 C17 C 0 1 Y N N N N N 25.557 -0.740 3.094  4.609  -0.426 0.452  C25 A1ERR 25 
A1ERR C26 C18 C 0 1 N N N N N N 27.053 -0.531 3.100  4.270  -1.888 0.594  C26 A1ERR 26 
A1ERR N27 N7  N 0 1 N N N N N N 27.551 0.088  1.880  4.588  -2.587 -0.654 N27 A1ERR 27 
A1ERR C28 C19 C 0 1 N N N N N N 28.004 -0.672 0.887  4.366  -3.912 -0.759 C28 A1ERR 28 
A1ERR C29 C20 C 0 1 N N N N N N 28.526 0.057  -0.319 4.693  -4.631 -2.043 C29 A1ERR 29 
A1ERR O30 O3  O 0 1 N N N N N N 28.005 -1.896 0.958  3.904  -4.526 0.179  O30 A1ERR 30 
A1ERR C31 C21 C 0 1 Y N N N N N 24.918 -1.293 4.182  5.931  -0.017 0.485  C31 A1ERR 31 
A1ERR F32 F1  F 0 1 N N N N N N 25.692 -1.700 5.215  6.915  -0.928 0.646  F32 A1ERR 32 
A1ERR C33 C22 C 0 1 Y N N N N N 23.555 -1.500 4.247  6.246  1.325  0.354  C33 A1ERR 33 
A1ERR C34 C23 C 0 1 Y N N N N N 22.783 -1.133 3.153  5.237  2.259  0.184  C34 A1ERR 34 
A1ERR O35 O4  O 0 1 N N N N N N 21.422 -1.268 3.161  5.545  3.577  0.050  O35 A1ERR 35 
A1ERR C36 C24 C 0 1 Y N N N N N 22.342 1.960  1.919  1.035  1.940  -1.210 C36 A1ERR 36 
A1ERR C37 C25 C 0 1 Y N N N N N 21.977 3.287  1.771  -0.267 1.482  -1.219 C37 A1ERR 37 
A1ERR H1  H1  H 0 1 N N N N N N 21.728 9.254  -0.599 -5.904 -1.377 0.090  H1  A1ERR 38 
A1ERR H2  H2  H 0 1 N N N N N N 22.471 8.083  -2.599 -3.510 -2.494 1.623  H2  A1ERR 39 
A1ERR H3  H3  H 0 1 N N N N N N 23.916 7.475  -1.722 -4.885 -1.609 2.326  H3  A1ERR 40 
A1ERR H4  H4  H 0 1 N N N N N N 24.501 9.466  -3.025 -5.163 -4.066 2.582  H4  A1ERR 41 
A1ERR H5  H5  H 0 1 N N N N N N 23.185 10.398 -2.233 -6.431 -3.375 1.541  H5  A1ERR 42 
A1ERR H7  H7  H 0 1 N N N N N N 25.508 9.205  -0.874 -3.986 -4.732 0.610  H7  A1ERR 43 
A1ERR H8  H8  H 0 1 N N N N N N 24.808 10.361 1.095  -4.975 -4.600 -1.563 H8  A1ERR 44 
A1ERR H9  H9  H 0 1 N N N N N N 23.364 10.921 0.185  -6.322 -3.682 -0.849 H9  A1ERR 45 
A1ERR H10 H10 H 0 1 N N N N N N 22.787 8.987  1.575  -4.693 -2.155 -1.913 H10 A1ERR 46 
A1ERR H11 H11 H 0 1 N N N N N N 24.109 8.028  0.826  -3.395 -2.817 -0.889 H11 A1ERR 47 
A1ERR H12 H12 H 0 1 N N N N N N 17.475 8.107  -1.437 -6.949 3.054  -0.540 H12 A1ERR 48 
A1ERR H13 H13 H 0 1 N N N N N N 17.232 4.041  -0.118 -2.788 4.931  -0.601 H13 A1ERR 49 
A1ERR H14 H14 H 0 1 N N N N N N 18.706 3.413  -0.437 -1.707 3.670  -0.350 H14 A1ERR 50 
A1ERR H15 H15 H 0 1 N N N N N N 20.599 3.128  -1.312 -0.944 1.720  2.087  H15 A1ERR 51 
A1ERR H16 H16 H 0 1 N N N N N N 21.247 0.767  -1.054 1.380  2.527  2.102  H16 A1ERR 52 
A1ERR H17 H17 H 0 1 N N N N N N 25.236 0.057  1.131  2.568  0.182  0.262  H17 A1ERR 53 
A1ERR H18 H18 H 0 1 N N N N N N 27.542 -1.509 3.221  4.852  -2.318 1.410  H18 A1ERR 54 
A1ERR H19 H19 H 0 1 N N N N N N 27.312 0.116  3.951  3.207  -1.995 0.810  H19 A1ERR 55 
A1ERR H20 H20 H 0 1 N N N N N N 27.552 1.084  1.789  4.957  -2.095 -1.404 H20 A1ERR 56 
A1ERR H21 H21 H 0 1 N N N N N N 28.880 -0.671 -1.064 4.448  -5.688 -1.940 H21 A1ERR 57 
A1ERR H22 H22 H 0 1 N N N N N N 27.721 0.666  -0.756 4.111  -4.201 -2.858 H22 A1ERR 58 
A1ERR H23 H23 H 0 1 N N N N N N 29.359 0.710  -0.020 5.756  -4.523 -2.259 H23 A1ERR 59 
A1ERR H24 H24 H 0 1 N N N N N N 23.101 -1.936 5.125  7.278  1.643  0.380  H24 A1ERR 60 
A1ERR H25 H25 H 0 1 N N N N N N 21.147 -1.661 3.981  5.584  4.059  0.887  H25 A1ERR 61 
A1ERR H26 H26 H 0 1 N N N N N N 22.827 1.629  2.826  1.591  2.003  -2.134 H26 A1ERR 62 
A1ERR H27 H27 H 0 1 N N N N N N 22.177 3.993  2.564  -0.729 1.185  -2.149 H27 A1ERR 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 
A1ERR C6  C5  SING N N 1  
A1ERR C6  N7  SING N N 2  
A1ERR C5  C4  SING N N 3  
A1ERR C12 N11 DOUB Y N 4  
A1ERR C12 N13 SING Y N 5  
A1ERR N7  C8  SING N N 6  
A1ERR N11 C10 SING Y N 7  
A1ERR N13 C14 DOUB Y N 8  
A1ERR C4  N3  SING N N 9  
A1ERR C4  C9  SING N N 10 
A1ERR C19 C20 DOUB Y N 11 
A1ERR C19 C18 SING Y N 12 
A1ERR C10 N3  SING N N 13 
A1ERR C10 C16 DOUB Y N 14 
A1ERR C29 C28 SING N N 15 
A1ERR C20 C21 SING Y N 16 
A1ERR C14 C16 SING Y N 17 
A1ERR C14 N15 SING N N 18 
A1ERR N3  C2  SING N N 19 
A1ERR C16 N17 SING N N 20 
A1ERR C2  N17 SING N N 21 
A1ERR C2  O1  DOUB N N 22 
A1ERR C8  C9  SING N N 23 
A1ERR N17 C18 SING N N 24 
A1ERR C18 C37 DOUB Y N 25 
A1ERR C28 O30 DOUB N N 26 
A1ERR C28 N27 SING N N 27 
A1ERR C21 O22 SING N N 28 
A1ERR C21 C36 DOUB Y N 29 
A1ERR O22 C23 SING N N 30 
A1ERR C37 C36 SING Y N 31 
A1ERR N27 C26 SING N N 32 
A1ERR C24 C23 DOUB Y N 33 
A1ERR C24 C25 SING Y N 34 
A1ERR C23 C34 SING Y N 35 
A1ERR C25 C26 SING N N 36 
A1ERR C25 C31 DOUB Y N 37 
A1ERR C34 O35 SING N N 38 
A1ERR C34 C33 DOUB Y N 39 
A1ERR C31 C33 SING Y N 40 
A1ERR C31 F32 SING N N 41 
A1ERR C4  H1  SING N N 42 
A1ERR C5  H2  SING N N 43 
A1ERR C5  H3  SING N N 44 
A1ERR C6  H4  SING N N 45 
A1ERR C6  H5  SING N N 46 
A1ERR N7  H7  SING N N 47 
A1ERR C8  H8  SING N N 48 
A1ERR C8  H9  SING N N 49 
A1ERR C9  H10 SING N N 50 
A1ERR C9  H11 SING N N 51 
A1ERR C12 H12 SING N N 52 
A1ERR N15 H13 SING N N 53 
A1ERR N15 H14 SING N N 54 
A1ERR C19 H15 SING N N 55 
A1ERR C20 H16 SING N N 56 
A1ERR C24 H17 SING N N 57 
A1ERR C26 H18 SING N N 58 
A1ERR C26 H19 SING N N 59 
A1ERR N27 H20 SING N N 60 
A1ERR C29 H21 SING N N 61 
A1ERR C29 H22 SING N N 62 
A1ERR C29 H23 SING N N 63 
A1ERR C33 H24 SING N N 64 
A1ERR O35 H25 SING N N 65 
A1ERR C36 H26 SING N N 66 
A1ERR C37 H27 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 
A1ERR InChI            InChI                1.06  "InChI=1S/C25H26FN7O4/c1-14(34)29-12-15-10-21(20(35)11-19(15)26)37-18-4-2-16(3-5-18)32-22-23(27)30-13-31-24(22)33(25(32)36)17-6-8-28-9-7-17/h2-5,10-11,13,17,28,35H,6-9,12H2,1H3,(H,29,34)(H2,27,30,31)" 
A1ERR InChIKey         InChI                1.06  VWOWWIFCUUNYCT-UHFFFAOYSA-N                                                                                                                                                                              
A1ERR SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCc1cc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c(O)cc1F"                                                                                                                                        
A1ERR SMILES           CACTVS               3.385 "CC(=O)NCc1cc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c(O)cc1F"                                                                                                                                        
A1ERR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCc1cc(c(cc1F)O)Oc2ccc(cc2)N3c4c(ncnc4N(C3=O)C5CCNCC5)N"                                                                                                                                          
A1ERR SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCc1cc(c(cc1F)O)Oc2ccc(cc2)N3c4c(ncnc4N(C3=O)C5CCNCC5)N"                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1ERR 
_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}-[[5-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]-2-fluoranyl-4-oxidanyl-phenyl]methyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ERR "Create component" 2025-06-10 PDBC 
A1ERR "Initial release"  2025-09-24 RCSB 
# 
