data_A1ERS
# 
_chem_comp.id                                    A1ERS 
_chem_comp.name                                  "~{N}-[[3-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]phenyl]methyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H27 N7 O3" 
_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                        473.527 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ERS 
_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        9VCE 
_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 
A1ERS C2  C1  C 0 1 N N N N N N 22.266 6.034  0.596  3.036   -0.630 0.253  C2  A1ERS 1  
A1ERS C4  C2  C 0 1 N N N N N N 22.806 8.284  -0.243 5.344   -1.467 -0.229 C4  A1ERS 2  
A1ERS C5  C3  C 0 1 N N N N N N 22.743 8.809  -1.666 5.526   -2.167 1.121  C5  A1ERS 3  
A1ERS C6  C4  C 0 1 N N N N N N 23.784 9.892  -1.870 6.555   -3.290 0.973  C6  A1ERS 4  
A1ERS C8  C5  C 0 1 N N N N N N 24.105 10.267 0.540  5.956   -3.611 -1.353 C8  A1ERS 5  
A1ERS C9  C6  C 0 1 N N N N N N 22.893 9.392  0.793  4.909   -2.497 -1.274 C9  A1ERS 6  
A1ERS O1  O1  O 0 1 N N N N N N 23.407 5.775  0.924  2.545   -1.709 0.527  O1  A1ERS 7  
A1ERS C10 C7  C 0 1 Y N N N N N 20.444 7.137  -0.139 4.503   0.921  -0.345 C10 A1ERS 8  
A1ERS C12 C8  C 0 1 Y N N N N N 18.379 7.651  -0.795 5.418   2.965  -0.868 C12 A1ERS 9  
A1ERS N3  N1  N 0 1 N N N N N N 21.818 7.224  0.074  4.318   -0.429 -0.108 N3  A1ERS 10 
A1ERS N7  N2  N 0 1 N N N N N N 24.756 9.892  -0.745 6.093   -4.249 -0.037 N7  A1ERS 11 
A1ERS N11 N3  N 0 1 Y N N N N N 19.636 8.074  -0.657 5.542   1.662  -0.718 N11 A1ERS 12 
A1ERS N13 N4  N 0 1 Y N N N N N 17.856 6.464  -0.475 4.277   3.592  -0.660 N13 A1ERS 13 
A1ERS C14 C9  C 0 1 Y N N N N N 18.667 5.528  0.064  3.188   2.927  -0.279 C14 A1ERS 14 
A1ERS N15 N5  N 0 1 N N N N N N 18.115 4.366  0.432  1.990   3.592  -0.061 N15 A1ERS 15 
A1ERS C16 C10 C 0 1 Y N N N N N 20.035 5.854  0.244  3.277   1.546  -0.109 C16 A1ERS 16 
A1ERS N17 N6  N 0 1 N N N N N N 21.168 5.182  0.686  2.378   0.547  0.258  N17 A1ERS 17 
A1ERS C18 C11 C 0 1 Y N N N N N 21.271 3.798  1.031  1.026   0.733  0.577  C18 A1ERS 18 
A1ERS C19 C12 C 0 1 Y N N N N N 20.946 2.834  0.094  0.052   0.566  -0.399 C19 A1ERS 19 
A1ERS C20 C13 C 0 1 Y N N N N N 21.213 1.503  0.339  -1.279  0.748  -0.084 C20 A1ERS 20 
A1ERS C21 C14 C 0 1 Y N N N N N 21.810 1.132  1.531  -1.645  1.100  1.207  C21 A1ERS 21 
A1ERS O22 O2  O 0 1 N N N N N N 22.137 -0.209 1.684  -2.957  1.279  1.517  O22 A1ERS 22 
A1ERS C23 C15 C 0 1 Y N N N N N 23.047 -0.571 2.674  -3.866  1.209  0.509  C23 A1ERS 23 
A1ERS C24 C16 C 0 1 Y N N N N N 24.395 -0.272 2.525  -4.651  0.075  0.358  C24 A1ERS 24 
A1ERS C25 C17 C 0 1 Y N N N N N 25.300 -0.648 3.510  -5.574  0.007  -0.668 C25 A1ERS 25 
A1ERS C26 C18 C 0 1 N N N N N N 26.770 -0.344 3.372  -6.427  -1.224 -0.832 C26 A1ERS 26 
A1ERS N27 N7  N 0 1 N N N N N N 27.162 0.306  2.131  -7.662  -1.069 -0.059 N27 A1ERS 27 
A1ERS C28 C19 C 0 1 N N N N N N 27.668 -0.452 1.160  -8.583  -2.053 -0.056 C28 A1ERS 28 
A1ERS C29 C20 C 0 1 N N N N N N 28.117 0.265  -0.079 -9.854  -1.894 0.738  C29 A1ERS 29 
A1ERS O30 O3  O 0 1 N N N N N N 27.764 -1.667 1.277  -8.389  -3.067 -0.693 O30 A1ERS 30 
A1ERS C31 C21 C 0 1 Y N N N N N 24.830 -1.319 4.630  -5.716  1.067  -1.543 C31 A1ERS 31 
A1ERS C32 C22 C 0 1 Y N N N N N 23.484 -1.613 4.771  -4.934  2.199  -1.395 C32 A1ERS 32 
A1ERS C33 C23 C 0 1 Y N N N N N 22.582 -1.239 3.792  -4.014  2.274  -0.368 C33 A1ERS 33 
A1ERS C34 C24 C 0 1 Y N N N N N 22.136 2.088  2.481  -0.674  1.267  2.183  C34 A1ERS 34 
A1ERS C35 C25 C 0 1 Y N N N N N 21.866 3.421  2.233  0.658   1.079  1.871  C35 A1ERS 35 
A1ERS H1  H1  H 0 1 N N N N N N 23.782 7.780  -0.183 6.287   -1.013 -0.535 H1  A1ERS 36 
A1ERS H2  H2  H 0 1 N N N N N N 21.743 9.226  -1.856 5.877   -1.446 1.860  H2  A1ERS 37 
A1ERS H3  H3  H 0 1 N N N N N N 22.935 7.983  -2.367 4.574   -2.585 1.445  H3  A1ERS 38 
A1ERS H4  H4  H 0 1 N N N N N N 24.320 9.707  -2.813 7.511   -2.868 0.663  H4  A1ERS 39 
A1ERS H5  H5  H 0 1 N N N N N N 23.285 10.871 -1.918 6.677   -3.799 1.929  H5  A1ERS 40 
A1ERS H6  H6  H 0 1 N N N N N N 24.824 10.137 1.362  5.642   -4.353 -2.086 H6  A1ERS 41 
A1ERS H7  H7  H 0 1 N N N N N N 23.789 11.319 0.493  6.915   -3.187 -1.652 H7  A1ERS 42 
A1ERS H8  H8  H 0 1 N N N N N N 21.984 10.009 0.739  3.947   -2.922 -0.988 H8  A1ERS 43 
A1ERS H9  H9  H 0 1 N N N N N N 22.973 8.945  1.795  4.819   -2.013 -2.247 H9  A1ERS 44 
A1ERS H10 H10 H 0 1 N N N N N N 17.691 8.364  -1.223 6.280   3.539  -1.173 H10 A1ERS 45 
A1ERS H11 H11 H 0 1 N N N N N N 25.149 8.977  -0.655 6.707   -5.048 -0.085 H11 A1ERS 46 
A1ERS H13 H13 H 0 1 N N N N N N 17.135 4.385  0.235  1.938   4.551  -0.192 H13 A1ERS 47 
A1ERS H14 H14 H 0 1 N N N N N N 18.543 3.618  -0.076 1.206   3.097  0.222  H14 A1ERS 48 
A1ERS H15 H15 H 0 1 N N N N N N 20.480 3.125  -0.836 0.337   0.293  -1.404 H15 A1ERS 49 
A1ERS H16 H16 H 0 1 N N N N N N 20.957 0.754  -0.396 -2.036  0.619  -0.844 H16 A1ERS 50 
A1ERS H17 H17 H 0 1 N N N N N N 24.739 0.252  1.645  -4.540  -0.753 1.042  H17 A1ERS 51 
A1ERS H18 H18 H 0 1 N N N N N N 27.321 -1.293 3.446  -6.672  -1.359 -1.885 H18 A1ERS 52 
A1ERS H19 H19 H 0 1 N N N N N N 27.060 0.314  4.205  -5.880  -2.096 -0.472 H19 A1ERS 53 
A1ERS H20 H20 H 0 1 N N N N N N 27.055 1.293  2.011  -7.817  -0.258 0.450  H20 A1ERS 54 
A1ERS H21 H21 H 0 1 N N N N N N 28.517 -0.463 -0.800 -9.703  -2.281 1.746  H21 A1ERS 55 
A1ERS H22 H22 H 0 1 N N N N N N 27.262 0.793  -0.527 -10.119 -0.838 0.790  H22 A1ERS 56 
A1ERS H23 H23 H 0 1 N N N N N N 28.901 0.991  0.182  -10.658 -2.447 0.253  H23 A1ERS 57 
A1ERS H24 H24 H 0 1 N N N N N N 25.524 -1.616 5.403  -6.438  1.012  -2.344 H24 A1ERS 58 
A1ERS H25 H25 H 0 1 N N N N N N 23.137 -2.137 5.650  -5.047  3.026  -2.081 H25 A1ERS 59 
A1ERS H26 H26 H 0 1 N N N N N N 21.531 -1.465 3.899  -3.407  3.160  -0.251 H26 A1ERS 60 
A1ERS H27 H27 H 0 1 N N N N N N 22.599 1.792  3.411  -0.959  1.540  3.188  H27 A1ERS 61 
A1ERS H28 H28 H 0 1 N N N N N N 22.116 4.169  2.970  1.414   1.205  2.631  H28 A1ERS 62 
# 
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 
A1ERS C6  C5  SING N N 1  
A1ERS C6  N7  SING N N 2  
A1ERS C5  C4  SING N N 3  
A1ERS C12 N11 DOUB Y N 4  
A1ERS C12 N13 SING Y N 5  
A1ERS N7  C8  SING N N 6  
A1ERS N11 C10 SING Y N 7  
A1ERS N13 C14 DOUB Y N 8  
A1ERS C4  N3  SING N N 9  
A1ERS C4  C9  SING N N 10 
A1ERS C10 N3  SING N N 11 
A1ERS C10 C16 DOUB Y N 12 
A1ERS C29 C28 SING N N 13 
A1ERS C14 C16 SING Y N 14 
A1ERS C14 N15 SING N N 15 
A1ERS N3  C2  SING N N 16 
A1ERS C19 C20 DOUB Y N 17 
A1ERS C19 C18 SING Y N 18 
A1ERS C16 N17 SING N N 19 
A1ERS C20 C21 SING Y N 20 
A1ERS C8  C9  SING N N 21 
A1ERS C2  N17 SING N N 22 
A1ERS C2  O1  DOUB N N 23 
A1ERS N17 C18 SING N N 24 
A1ERS C18 C35 DOUB Y N 25 
A1ERS C28 O30 DOUB N N 26 
A1ERS C28 N27 SING N N 27 
A1ERS C21 O22 SING N N 28 
A1ERS C21 C34 DOUB Y N 29 
A1ERS O22 C23 SING N N 30 
A1ERS N27 C26 SING N N 31 
A1ERS C35 C34 SING Y N 32 
A1ERS C24 C23 DOUB Y N 33 
A1ERS C24 C25 SING Y N 34 
A1ERS C23 C33 SING Y N 35 
A1ERS C26 C25 SING N N 36 
A1ERS C25 C31 DOUB Y N 37 
A1ERS C33 C32 DOUB Y N 38 
A1ERS C31 C32 SING Y N 39 
A1ERS C4  H1  SING N N 40 
A1ERS C5  H2  SING N N 41 
A1ERS C5  H3  SING N N 42 
A1ERS C6  H4  SING N N 43 
A1ERS C6  H5  SING N N 44 
A1ERS C8  H6  SING N N 45 
A1ERS C8  H7  SING N N 46 
A1ERS C9  H8  SING N N 47 
A1ERS C9  H9  SING N N 48 
A1ERS C12 H10 SING N N 49 
A1ERS N7  H11 SING N N 50 
A1ERS N15 H13 SING N N 51 
A1ERS N15 H14 SING N N 52 
A1ERS C19 H15 SING N N 53 
A1ERS C20 H16 SING N N 54 
A1ERS C24 H17 SING N N 55 
A1ERS C26 H18 SING N N 56 
A1ERS C26 H19 SING N N 57 
A1ERS N27 H20 SING N N 58 
A1ERS C29 H21 SING N N 59 
A1ERS C29 H22 SING N N 60 
A1ERS C29 H23 SING N N 61 
A1ERS C31 H24 SING N N 62 
A1ERS C32 H25 SING N N 63 
A1ERS C33 H26 SING N N 64 
A1ERS C34 H27 SING N N 65 
A1ERS C35 H28 SING N N 66 
# 
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 
A1ERS InChI            InChI                1.06  "InChI=1S/C25H27N7O3/c1-16(33)28-14-17-3-2-4-21(13-17)35-20-7-5-18(6-8-20)31-22-23(26)29-15-30-24(22)32(25(31)34)19-9-11-27-12-10-19/h2-8,13,15,19,27H,9-12,14H2,1H3,(H,28,33)(H2,26,29,30)" 
A1ERS InChIKey         InChI                1.06  RAUAFLDCBPAPHJ-UHFFFAOYSA-N                                                                                                                                                                  
A1ERS SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCc1cccc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c1"                                                                                                                                
A1ERS SMILES           CACTVS               3.385 "CC(=O)NCc1cccc(Oc2ccc(cc2)N3C(=O)N(C4CCNCC4)c5ncnc(N)c35)c1"                                                                                                                                
A1ERS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCc1cccc(c1)Oc2ccc(cc2)N3c4c(ncnc4N(C3=O)C5CCNCC5)N"                                                                                                                                  
A1ERS SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCc1cccc(c1)Oc2ccc(cc2)N3c4c(ncnc4N(C3=O)C5CCNCC5)N"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1ERS 
_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}-[[3-[4-(6-azanyl-8-oxidanylidene-9-piperidin-4-yl-purin-7-yl)phenoxy]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 
A1ERS "Create component" 2025-06-10 PDBC 
A1ERS "Initial release"  2025-09-24 RCSB 
# 
