data_A1EKQ
# 
_chem_comp.id                                    A1EKQ 
_chem_comp.name                                  "(S)-N-((2R,3S,3a'R,4R,11'S)-3-((2-amino-6-oxo-1,6-dihydro-7H-purin-7-yl)methyl)-3,7',11'-trihydroxy-5',8'-dioxo-3a',4,5,5',8',9',10',11'-octahydro-3H,3'H-spiro[furan-2,2'-furo[2,3,4-de]naphtho[2,3-h]chromen]-4-yl)-1-methylpiperidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H35 N7 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-24 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        701.683 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EKQ 
_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        9KLX 
_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 
A1EKQ C10 C1  C 0 1 Y N N N N N -10.947 -6.877  -5.118  -1.392 2.259  -0.727 C10 A1EKQ 1  
A1EKQ C11 C2  C 0 1 Y N N N N N -11.005 -8.432  -1.469  -4.071 -0.122 0.342  C11 A1EKQ 2  
A1EKQ C12 C3  C 0 1 Y N N N N N -10.881 -7.180  -0.727  -3.883 -1.154 -0.566 C12 A1EKQ 3  
A1EKQ C13 C4  C 0 1 Y N N N N N -10.790 -5.938  -1.381  -2.953 -0.951 -1.581 C13 A1EKQ 4  
A1EKQ C14 C5  C 0 1 Y N N N N N -10.809 -5.819  -2.839  -2.085 0.098  -1.642 C14 A1EKQ 5  
A1EKQ C15 C6  C 0 1 N N R N N N -10.675 -4.842  -0.517  -3.013 -2.128 -2.534 C15 A1EKQ 6  
A1EKQ C16 C7  C 0 1 N N N N N N -11.216 -3.626  -1.248  -1.559 -2.546 -2.728 C16 A1EKQ 7  
A1EKQ C17 C8  C 0 1 N N R N N N -10.751 -3.486  -2.712  -0.600 -1.384 -2.750 C17 A1EKQ 8  
A1EKQ C19 C9  C 0 1 N N S N N N -11.196 -2.115  -3.256  0.452  -1.586 -1.633 C19 A1EKQ 9  
A1EKQ C20 C10 C 0 1 N N R N N N -9.899  -1.636  -3.952  1.777  -1.119 -2.275 C20 A1EKQ 10 
A1EKQ C21 C11 C 0 1 N N N N N N -8.808  -2.462  -3.211  1.372  -0.693 -3.704 C21 A1EKQ 11 
A1EKQ C26 C12 C 0 1 N N N N N N -10.909 -6.781  0.717   -4.407 -2.516 -0.757 C26 A1EKQ 12 
A1EKQ C01 C13 C 0 1 Y N N N N N -11.152 -9.449  -5.230  -2.625 3.215  1.094  C01 A1EKQ 13 
A1EKQ C02 C14 C 0 1 Y N N N N N -11.047 -8.108  -5.907  -1.580 3.280  0.152  C02 A1EKQ 14 
A1EKQ C03 C15 C 0 1 N N S N N N -11.108 -8.089  -7.443  -0.651 4.464  0.095  C03 A1EKQ 15 
A1EKQ C04 C16 C 0 1 N N N N N N -10.406 -9.219  -8.072  -1.303 5.706  0.694  C04 A1EKQ 16 
A1EKQ C05 C17 C 0 1 N N N N N N -11.099 -10.466 -7.694  -1.775 5.396  2.120  C05 A1EKQ 17 
A1EKQ C06 C18 C 0 1 N N N N N N -11.234 -10.707 -6.175  -2.849 4.333  2.023  C06 A1EKQ 18 
A1EKQ C07 C19 C 0 1 Y N N N N N -11.126 -9.582  -3.755  -3.461 2.098  1.155  C07 A1EKQ 19 
A1EKQ C08 C20 C 0 1 Y N N N N N -11.010 -8.356  -2.918  -3.259 1.025  0.261  C08 A1EKQ 20 
A1EKQ C09 C21 C 0 1 Y N N N N N -10.918 -7.047  -3.653  -2.225 1.130  -0.715 C09 A1EKQ 21 
A1EKQ C30 C22 C 0 1 N N N N N N -12.438 -2.467  -4.123  0.112  -0.726 -0.414 C30 A1EKQ 22 
A1EKQ C32 C23 C 0 1 N N N N N N -9.515  -0.992  -6.481  3.658  0.095  -1.313 C32 A1EKQ 23 
A1EKQ C33 C24 C 0 1 N N S N N N -9.127  0.502   -6.318  4.216  1.208  -0.465 C33 A1EKQ 24 
A1EKQ C35 C25 C 0 1 N N N N N N -10.372 1.387   -6.591  4.481  2.434  -1.341 C35 A1EKQ 25 
A1EKQ C36 C26 C 0 1 N N N N N N -10.152 2.563   -7.406  5.066  3.556  -0.479 C36 A1EKQ 26 
A1EKQ C37 C27 C 0 1 N N N N N N -9.411  2.231   -8.600  6.348  3.055  0.193  C37 A1EKQ 27 
A1EKQ C38 C28 C 0 1 N N N N N N -8.006  1.736   -8.218  6.029  1.811  1.026  C38 A1EKQ 28 
A1EKQ C40 C29 C 0 1 N N N N N N -6.784  0.889   -6.377  5.284  -0.488 0.893  C40 A1EKQ 29 
A1EKQ C42 C30 C 0 1 Y N N N N N -13.184 -0.243  -5.120  -1.551 -1.925 1.040  C42 A1EKQ 30 
A1EKQ C44 C31 C 0 1 Y N N N N N -13.221 -0.755  -7.259  -0.266 -2.927 2.463  C44 A1EKQ 31 
A1EKQ C46 C32 C 0 1 N N N N N N -13.046 -2.048  -9.494  1.677  -3.669 3.603  C46 A1EKQ 32 
A1EKQ C49 C33 C 0 1 N N N N N N -12.510 -3.179  -7.328  1.954  -2.269 1.776  C49 A1EKQ 33 
A1EKQ C51 C34 C 0 1 Y N N N N N -12.830 -1.865  -6.563  0.551  -2.217 1.593  C51 A1EKQ 34 
A1EKQ N31 N1  N 0 1 N N N N N N -9.858  -1.928  -5.390  2.331  0.020  -1.538 N31 A1EKQ 35 
A1EKQ N39 N2  N 0 1 N N N N N N -7.966  0.730   -7.173  5.473  0.768  0.155  N39 A1EKQ 36 
A1EKQ N41 N3  N 0 1 Y N N N N N -13.436 0.241   -6.370  -1.530 -2.717 2.081  N41 A1EKQ 37 
A1EKQ N43 N4  N 0 1 Y N N N N N -12.799 -1.544  -5.240  -0.289 -1.592 0.697  N43 A1EKQ 38 
A1EKQ N45 N5  N 0 1 N N N N N N -13.339 -0.804  -8.767  0.323  -3.657 3.476  N45 A1EKQ 39 
A1EKQ N47 N6  N 0 1 N N N N N N -13.164 -2.082  -10.951 2.244  -4.399 4.614  N47 A1EKQ 40 
A1EKQ N48 N7  N 0 1 N N N N N N -12.624 -3.230  -8.766  2.458  -2.999 2.782  N48 A1EKQ 41 
A1EKQ O18 O1  O 0 1 N N N N N N -10.733 -4.649  -3.558  -1.156 -0.075 -2.614 O18 A1EKQ 42 
A1EKQ O22 O2  O 0 1 N N N N N N -9.469  -3.185  -2.149  0.161  -1.430 -3.978 O22 A1EKQ 43 
A1EKQ O23 O3  O 0 1 N N N N N N -11.308 -11.784 -5.691  -3.861 4.402  2.689  O23 A1EKQ 44 
A1EKQ O24 O4  O 0 1 N N N N N N -11.217 -10.857 -3.188  -4.455 2.042  2.072  O24 A1EKQ 45 
A1EKQ O25 O5  O 0 1 N N N N N N -10.716 -6.781  -7.898  -0.310 4.726  -1.268 O25 A1EKQ 46 
A1EKQ O27 O6  O 0 1 N N N N N N -11.143 -5.362  0.710   -3.821 -3.103 -1.831 O27 A1EKQ 47 
A1EKQ O28 O7  O 0 1 N N N N N N -10.899 -7.506  1.660   -5.246 -3.041 -0.051 O28 A1EKQ 48 
A1EKQ O29 O8  O 0 1 N N N N N N -11.486 -1.178  -2.248  0.533  -2.964 -1.265 O29 A1EKQ 49 
A1EKQ O34 O9  O 0 1 N N N N N N -9.538  -1.439  -7.579  4.402  -0.733 -1.794 O34 A1EKQ 50 
A1EKQ O50 O10 O 0 1 N N N N N N -12.179 -4.145  -6.727  2.697  -1.654 1.026  O50 A1EKQ 51 
A1EKQ H1  H1  H 0 1 N N N N N N -10.897 -5.903  -5.582  -0.591 2.321  -1.449 H1  A1EKQ 52 
A1EKQ H2  H2  H 0 1 N N N N N N -11.090 -9.380  -0.958  -4.822 -0.204 1.113  H2  A1EKQ 53 
A1EKQ H3  H3  H 0 1 N N N N N N -9.599  -4.651  -0.388  -3.477 -1.845 -3.479 H3  A1EKQ 54 
A1EKQ H4  H4  H 0 1 N N N N N N -10.895 -2.728  -0.700  -1.272 -3.209 -1.912 H4  A1EKQ 55 
A1EKQ H5  H5  H 0 1 N N N N N N -12.314 -3.685  -1.243  -1.473 -3.090 -3.669 H5  A1EKQ 56 
A1EKQ H6  H6  H 0 1 N N N N N N -9.747  -0.563  -3.762  2.494  -1.938 -2.310 H6  A1EKQ 57 
A1EKQ H7  H7  H 0 1 N N N N N N -8.331  -3.167  -3.907  1.180  0.380  -3.740 H7  A1EKQ 58 
A1EKQ H8  H8  H 0 1 N N N N N N -8.046  -1.789  -2.791  2.151  -0.964 -4.416 H8  A1EKQ 59 
A1EKQ H9  H9  H 0 1 N N N N N N -12.172 -8.206  -7.698  0.257  4.233  0.652  H9  A1EKQ 60 
A1EKQ H10 H10 H 0 1 N N N N N N -9.364  -9.252  -7.720  -0.579 6.521  0.719  H10 A1EKQ 61 
A1EKQ H11 H11 H 0 1 N N N N N N -10.420 -9.103  -9.166  -2.158 5.998  0.083  H11 A1EKQ 62 
A1EKQ H12 H12 H 0 1 N N N N N N -12.110 -10.438 -8.126  -0.940 5.024  2.714  H12 A1EKQ 63 
A1EKQ H13 H13 H 0 1 N N N N N N -10.540 -11.310 -8.124  -2.185 6.296  2.579  H13 A1EKQ 64 
A1EKQ H14 H14 H 0 1 N N N N N N -13.305 -2.517  -3.447  0.987  -0.144 -0.124 H14 A1EKQ 65 
A1EKQ H15 H15 H 0 1 N N N N N N -12.259 -3.459  -4.564  -0.707 -0.051 -0.663 H15 A1EKQ 66 
A1EKQ H16 H16 H 0 1 N N N N N N -8.831  0.657   -5.270  3.498  1.466  0.314  H16 A1EKQ 67 
A1EKQ H17 H17 H 0 1 N N N N N N -10.767 1.720   -5.620  5.188  2.173  -2.128 H17 A1EKQ 68 
A1EKQ H18 H18 H 0 1 N N N N N N -11.123 0.763   -7.097  3.545  2.770  -1.789 H18 A1EKQ 69 
A1EKQ H19 H19 H 0 1 N N N N N N -9.584  3.304   -6.824  5.297  4.416  -1.107 H19 A1EKQ 70 
A1EKQ H20 H20 H 0 1 N N N N N N -11.125 2.990   -7.693  4.343  3.845  0.284  H20 A1EKQ 71 
A1EKQ H21 H21 H 0 1 N N N N N N -9.323  3.124   -9.236  7.085  2.804  -0.569 H21 A1EKQ 72 
A1EKQ H22 H22 H 0 1 N N N N N N -9.940  1.439   -9.150  6.747  3.835  0.842  H22 A1EKQ 73 
A1EKQ H23 H23 H 0 1 N N N N N N -7.539  1.310   -9.118  6.942  1.444  1.494  H23 A1EKQ 74 
A1EKQ H24 H24 H 0 1 N N N N N N -7.421  2.603   -7.878  5.303  2.066  1.797  H24 A1EKQ 75 
A1EKQ H25 H25 H 0 1 N N N N N N -6.766  0.121   -5.589  4.506  -0.354 1.645  H25 A1EKQ 76 
A1EKQ H26 H26 H 0 1 N N N N N N -5.895  0.780   -7.015  4.987  -1.275 0.200  H26 A1EKQ 77 
A1EKQ H27 H27 H 0 1 N N N N N N -6.784  1.888   -5.916  6.217  -0.767 1.381  H27 A1EKQ 78 
A1EKQ H28 H28 H 0 1 N N N N N N -13.274 0.309   -4.196  -2.442 -1.593 0.529  H28 A1EKQ 79 
A1EKQ H29 H29 H 0 1 N N N N N N -10.087 -2.863  -5.661  1.743  0.719  -1.212 H29 A1EKQ 80 
A1EKQ H31 H31 H 0 1 N N N N N N -13.618 0.013   -9.271  -0.228 -4.160 4.096  H31 A1EKQ 81 
A1EKQ H32 H32 H 0 1 N N N N N N -12.953 -2.923  -11.450 1.687  -4.955 5.181  H32 A1EKQ 82 
A1EKQ H33 H33 H 0 1 N N N N N N -13.455 -1.265  -11.448 3.201  -4.359 4.762  H33 A1EKQ 83 
A1EKQ H34 H34 H 0 1 N N N N N N -11.272 -11.508 -3.878  -5.296 2.407  1.763  H34 A1EKQ 84 
A1EKQ H35 H35 H 0 1 N N N N N N -11.221 -6.121  -7.438  0.288  5.476  -1.386 H35 A1EKQ 85 
A1EKQ H36 H36 H 0 1 N N N N N N -10.699 -0.996  -1.748  1.178  -3.148 -0.568 H36 A1EKQ 86 
# 
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 
A1EKQ N47 C46 SING N N 1  
A1EKQ C46 N45 SING N N 2  
A1EKQ C46 N48 DOUB N N 3  
A1EKQ N45 C44 SING N N 4  
A1EKQ N48 C49 SING N N 5  
A1EKQ C37 C38 SING N N 6  
A1EKQ C37 C36 SING N N 7  
A1EKQ C38 N39 SING N N 8  
A1EKQ C04 C05 SING N N 9  
A1EKQ C04 C03 SING N N 10 
A1EKQ O25 C03 SING N N 11 
A1EKQ C05 C06 SING N N 12 
A1EKQ O34 C32 DOUB N N 13 
A1EKQ C03 C02 SING N N 14 
A1EKQ C36 C35 SING N N 15 
A1EKQ C49 O50 DOUB N N 16 
A1EKQ C49 C51 SING N N 17 
A1EKQ C44 C51 DOUB Y N 18 
A1EKQ C44 N41 SING Y N 19 
A1EKQ N39 C40 SING N N 20 
A1EKQ N39 C33 SING N N 21 
A1EKQ C35 C33 SING N N 22 
A1EKQ C51 N43 SING Y N 23 
A1EKQ C32 C33 SING N N 24 
A1EKQ C32 N31 SING N N 25 
A1EKQ N41 C42 DOUB Y N 26 
A1EKQ C06 O23 DOUB N N 27 
A1EKQ C06 C01 SING N N 28 
A1EKQ C02 C01 DOUB Y N 29 
A1EKQ C02 C10 SING Y N 30 
A1EKQ N31 C20 SING N N 31 
A1EKQ N43 C42 SING Y N 32 
A1EKQ N43 C30 SING N N 33 
A1EKQ C01 C07 SING Y N 34 
A1EKQ C10 C09 DOUB Y N 35 
A1EKQ C30 C19 SING N N 36 
A1EKQ C20 C19 SING N N 37 
A1EKQ C20 C21 SING N N 38 
A1EKQ C07 O24 SING N N 39 
A1EKQ C07 C08 DOUB Y N 40 
A1EKQ C09 C08 SING Y N 41 
A1EKQ C09 C14 SING Y N 42 
A1EKQ O18 C14 SING N N 43 
A1EKQ O18 C17 SING N N 44 
A1EKQ C19 C17 SING N N 45 
A1EKQ C19 O29 SING N N 46 
A1EKQ C21 O22 SING N N 47 
A1EKQ C08 C11 SING Y N 48 
A1EKQ C14 C13 DOUB Y N 49 
A1EKQ C17 O22 SING N N 50 
A1EKQ C17 C16 SING N N 51 
A1EKQ C11 C12 DOUB Y N 52 
A1EKQ C13 C12 SING Y N 53 
A1EKQ C13 C15 SING N N 54 
A1EKQ C16 C15 SING N N 55 
A1EKQ C12 C26 SING N N 56 
A1EKQ C15 O27 SING N N 57 
A1EKQ O27 C26 SING N N 58 
A1EKQ C26 O28 DOUB N N 59 
A1EKQ C10 H1  SING N N 60 
A1EKQ C11 H2  SING N N 61 
A1EKQ C15 H3  SING N N 62 
A1EKQ C16 H4  SING N N 63 
A1EKQ C16 H5  SING N N 64 
A1EKQ C20 H6  SING N N 65 
A1EKQ C21 H7  SING N N 66 
A1EKQ C21 H8  SING N N 67 
A1EKQ C03 H9  SING N N 68 
A1EKQ C04 H10 SING N N 69 
A1EKQ C04 H11 SING N N 70 
A1EKQ C05 H12 SING N N 71 
A1EKQ C05 H13 SING N N 72 
A1EKQ C30 H14 SING N N 73 
A1EKQ C30 H15 SING N N 74 
A1EKQ C33 H16 SING N N 75 
A1EKQ C35 H17 SING N N 76 
A1EKQ C35 H18 SING N N 77 
A1EKQ C36 H19 SING N N 78 
A1EKQ C36 H20 SING N N 79 
A1EKQ C37 H21 SING N N 80 
A1EKQ C37 H22 SING N N 81 
A1EKQ C38 H23 SING N N 82 
A1EKQ C38 H24 SING N N 83 
A1EKQ C40 H25 SING N N 84 
A1EKQ C40 H26 SING N N 85 
A1EKQ C40 H27 SING N N 86 
A1EKQ C42 H28 SING N N 87 
A1EKQ N31 H29 SING N N 88 
A1EKQ N45 H31 SING N N 89 
A1EKQ N47 H32 SING N N 90 
A1EKQ N47 H33 SING N N 91 
A1EKQ O24 H34 SING N N 92 
A1EKQ O25 H35 SING N N 93 
A1EKQ O29 H36 SING N N 94 
# 
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 
A1EKQ InChI            InChI                1.06  "InChI=1S/C34H35N7O10/c1-40-7-3-2-4-18(40)29(45)37-22-11-49-34(33(22,48)12-41-13-36-28-25(41)30(46)39-32(35)38-28)10-21-24-17(31(47)50-21)8-14-15(27(24)51-34)9-16-19(42)5-6-20(43)23(16)26(14)44/h8-9,13,18-19,21-22,42,44,48H,2-7,10-12H2,1H3,(H,37,45)(H3,35,38,39,46)/t18-,19-,21+,22+,33-,34+/m0/s1" 
A1EKQ InChIKey         InChI                1.06  ZAMAXRNPOZTYRK-LMJWNRSFSA-N                                                                                                                                                                                                                                                                               
A1EKQ SMILES_CANONICAL CACTVS               3.385 "CN1CCCC[C@H]1C(=O)N[C@@H]2CO[C@@]3(C[C@H]4OC(=O)c5cc6c(O)c7C(=O)CC[C@H](O)c7cc6c(O3)c45)[C@]2(O)Cn8cnc9NC(=NC(=O)c89)N"                                                                                                                                                                                  
A1EKQ SMILES           CACTVS               3.385 "CN1CCCC[CH]1C(=O)N[CH]2CO[C]3(C[CH]4OC(=O)c5cc6c(O)c7C(=O)CC[CH](O)c7cc6c(O3)c45)[C]2(O)Cn8cnc9NC(=NC(=O)c89)N"                                                                                                                                                                                          
A1EKQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCCC[C@H]1C(=O)N[C@@H]2CO[C@]3([C@@]2(Cn4cnc5c4C(=O)N=C(N5)N)O)C[C@@H]6c7c(cc8c(c7O3)cc9c(c8O)C(=O)CC[C@@H]9O)C(=O)O6"                                                                                                                                                                                
A1EKQ SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCCCC1C(=O)NC2COC3(C2(Cn4cnc5c4C(=O)N=C(N5)N)O)CC6c7c(cc8c(c7O3)cc9c(c8O)C(=O)CCC9O)C(=O)O6"                                                                                                                                                                                                          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EKQ "Create component" 2025-01-24 PDBC 
A1EKQ "Initial release"  2025-08-20 RCSB 
# 
