data_A1AT4
# 
_chem_comp.id                                    A1AT4 
_chem_comp.name                                  "(2~{S},5~{R})-5-[10-[(2~{S},3~{S},4~{R})-5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-5-yl]pyrrolidine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H42 N10 O17 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-03 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        900.680 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AT4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        9C34 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AT4 C10  C1  C 0  1 N N R N N N -6.176  17.450 110.081 ? ? ? C10  A1AT4 1   
A1AT4 C01  C2  C 0  1 N N N N N N -12.606 17.846 111.382 ? ? ? C01  A1AT4 2   
A1AT4 C02  C3  C 0  1 Y N N N N N -11.261 17.482 110.837 ? ? ? C02  A1AT4 3   
A1AT4 C03  C4  C 0  1 Y N N N N N -10.797 18.133 109.690 ? ? ? C03  A1AT4 4   
A1AT4 C04  C5  C 0  1 Y N N N N N -9.537  17.836 109.136 ? ? ? C04  A1AT4 5   
A1AT4 C05  C6  C 0  1 Y N N N N N -8.744  16.833 109.739 ? ? ? C05  A1AT4 6   
A1AT4 C06  C7  C 0  1 Y N N N N N -9.211  16.164 110.890 ? ? ? C06  A1AT4 7   
A1AT4 C07  C8  C 0  1 Y N N N N N -10.456 16.473 111.442 ? ? ? C07  A1AT4 8   
A1AT4 C08  C9  C 0  1 N N N N N N -10.934 15.748 112.655 ? ? ? C08  A1AT4 9   
A1AT4 C11  C10 C 0  1 N N N N N N -6.760  18.599 110.916 ? ? ? C11  A1AT4 10  
A1AT4 C12  C11 C 0  1 N N N N N N -6.773  19.796 109.926 ? ? ? C12  A1AT4 11  
A1AT4 C13  C12 C 0  1 N N S N N N -5.617  19.483 108.942 ? ? ? C13  A1AT4 12  
A1AT4 C15  C13 C 0  1 N N N N N N -4.594  20.612 109.140 ? ? ? C15  A1AT4 13  
A1AT4 C18  C14 C 0  1 N N N N N N -7.259  16.820 107.838 ? ? ? C18  A1AT4 14  
A1AT4 C19  C15 C 0  1 N N N N N N -8.070  17.795 107.204 ? ? ? C19  A1AT4 15  
A1AT4 C21  C16 C 0  1 N N N N N N -6.851  17.590 105.164 ? ? ? C21  A1AT4 16  
A1AT4 C24  C17 C 0  1 N N N N N N -6.189  16.212 107.094 ? ? ? C24  A1AT4 17  
A1AT4 C27  C18 C 0  1 N N N N N N -9.783  19.652 107.353 ? ? ? C27  A1AT4 18  
A1AT4 C28  C19 C 0  1 N N S N N N -10.982 19.245 106.487 ? ? ? C28  A1AT4 19  
A1AT4 C30  C20 C 0  1 N N S N N N -11.877 20.419 106.037 ? ? ? C30  A1AT4 20  
A1AT4 C32  C21 C 0  1 N N R N N N -12.634 21.091 107.212 ? ? ? C32  A1AT4 21  
A1AT4 C34  C22 C 0  1 N N N N N N -13.904 21.822 106.697 ? ? ? C34  A1AT4 22  
A1AT4 C44  C23 C 0  1 N N N N N N -15.583 23.133 103.398 ? ? ? C44  A1AT4 23  
A1AT4 C45  C24 C 0  1 N N R N N N -14.586 22.357 102.539 ? ? ? C45  A1AT4 24  
A1AT4 C47  C25 C 0  1 N N R N N N -14.067 22.198 100.223 ? ? ? C47  A1AT4 25  
A1AT4 C48  C26 C 0  1 N N R N N N -12.740 22.322 101.008 ? ? ? C48  A1AT4 26  
A1AT4 C50  C27 C 0  1 N N S N N N -13.200 23.023 102.324 ? ? ? C50  A1AT4 27  
A1AT4 C53  C28 C 0  1 Y N N N N N -14.493 24.715 99.547  ? ? ? C53  A1AT4 28  
A1AT4 C55  C29 C 0  1 Y N N N N N -14.620 24.434 97.374  ? ? ? C55  A1AT4 29  
A1AT4 C56  C30 C 0  1 Y N N N N N -14.742 24.480 95.958  ? ? ? C56  A1AT4 30  
A1AT4 C59  C31 C 0  1 Y N N N N N -14.376 22.135 95.900  ? ? ? C59  A1AT4 31  
A1AT4 C61  C32 C 0  1 Y N N N N N -14.396 23.131 97.932  ? ? ? C61  A1AT4 32  
A1AT4 N09  N1  N 1  1 N N N N N N -7.356  16.598 109.274 ? ? ? N09  A1AT4 33  
A1AT4 N14  N2  N 0  1 N N N N N N -5.131  18.112 109.299 ? ? ? N14  A1AT4 34  
A1AT4 N20  N3  N -1 1 N N N N N N -7.857  18.159 105.924 ? ? ? N20  A1AT4 35  
A1AT4 N23  N4  N 0  1 N N N N N N -6.045  16.636 105.746 ? ? ? N23  A1AT4 36  
A1AT4 N26  N5  N 0  1 N N N N N N -9.089  18.447 107.920 ? ? ? N26  A1AT4 37  
A1AT4 N52  N6  N 0  1 Y N N N N N -14.316 23.314 99.318  ? ? ? N52  A1AT4 38  
A1AT4 N54  N7  N 0  1 Y N N N N N -14.681 25.387 98.407  ? ? ? N54  A1AT4 39  
A1AT4 N57  N8  N 0  1 N N N N N N -15.009 25.658 95.265  ? ? ? N57  A1AT4 40  
A1AT4 N58  N9  N 0  1 Y N N N N N -14.614 23.320 95.236  ? ? ? N58  A1AT4 41  
A1AT4 N60  N10 N 0  1 Y N N N N N -14.245 21.969 97.234  ? ? ? N60  A1AT4 42  
A1AT4 O16  O1  O 0  1 N N N N N N -3.473  20.399 109.684 ? ? ? O16  A1AT4 43  
A1AT4 O17  O2  O 0  1 N N N N N N -5.001  21.738 108.759 ? ? ? O17  A1AT4 44  
A1AT4 O22  O3  O 0  1 N N N N N N -6.676  17.920 103.990 ? ? ? O22  A1AT4 45  
A1AT4 O25  O4  O 0  1 N N N N N N -5.443  15.356 107.582 ? ? ? O25  A1AT4 46  
A1AT4 O29  O5  O 0  1 N N N N N N -10.528 18.666 105.250 ? ? ? O29  A1AT4 47  
A1AT4 O31  O6  O 0  1 N N N N N N -11.029 21.447 105.501 ? ? ? O31  A1AT4 48  
A1AT4 O33  O7  O 0  1 N N N N N N -12.951 20.154 108.247 ? ? ? O33  A1AT4 49  
A1AT4 O35  O8  O 0  1 N N N N N N -14.759 20.907 105.984 ? ? ? O35  A1AT4 50  
A1AT4 O37  O9  O 0  1 N N N N N N -15.999 20.742 108.262 ? ? ? O37  A1AT4 51  
A1AT4 O38  O10 O 0  1 N N N N N N -16.895 19.438 106.213 ? ? ? O38  A1AT4 52  
A1AT4 O39  O11 O 0  1 N N N N N N -17.013 22.018 106.236 ? ? ? O39  A1AT4 53  
A1AT4 O41  O12 O 0  1 N N N N N N -18.818 21.514 104.505 ? ? ? O41  A1AT4 54  
A1AT4 O42  O13 O 0  1 N N N N N N -17.947 23.983 104.900 ? ? ? O42  A1AT4 55  
A1AT4 O43  O14 O 0  1 N N N N N N -16.636 22.151 103.627 ? ? ? O43  A1AT4 56  
A1AT4 O46  O15 O 0  1 N N N N N N -15.145 22.221 101.192 ? ? ? O46  A1AT4 57  
A1AT4 O49  O16 O 0  1 N N N N N N -12.412 20.961 101.256 ? ? ? O49  A1AT4 58  
A1AT4 O51  O17 O 0  1 N N N N N N -12.379 22.738 103.431 ? ? ? O51  A1AT4 59  
A1AT4 P36  P1  P 0  1 N N N N N N -16.207 20.653 106.784 ? ? ? P36  A1AT4 60  
A1AT4 P40  P2  P 0  1 N N N N N N -17.669 22.527 104.878 ? ? ? P40  A1AT4 61  
A1AT4 H101 H1  H 0  0 N N N N N N -5.701  16.740 110.774 ? ? ? H101 A1AT4 62  
A1AT4 H011 H2  H 0  0 N N N N N N -13.375 17.212 110.916 ? ? ? H011 A1AT4 63  
A1AT4 H012 H3  H 0  0 N N N N N N -12.614 17.692 112.471 ? ? ? H012 A1AT4 64  
A1AT4 H013 H4  H 0  0 N N N N N N -12.818 18.902 111.159 ? ? ? H013 A1AT4 65  
A1AT4 H031 H5  H 0  0 N N N N N N -11.419 18.880 109.219 ? ? ? H031 A1AT4 66  
A1AT4 H061 H6  H 0  0 N N N N N N -8.598  15.403 111.350 ? ? ? H061 A1AT4 67  
A1AT4 H082 H7  H 0  0 N N N N N N -11.497 14.853 112.350 ? ? ? H082 A1AT4 68  
A1AT4 H083 H8  H 0  0 N N N N N N -10.070 15.447 113.266 ? ? ? H083 A1AT4 69  
A1AT4 H081 H9  H 0  0 N N N N N N -11.587 16.409 113.243 ? ? ? H081 A1AT4 70  
A1AT4 H112 H10 H 0  0 N N N N N N -6.123  18.816 111.787 ? ? ? H112 A1AT4 71  
A1AT4 H111 H11 H 0  0 N N N N N N -7.778  18.359 111.257 ? ? ? H111 A1AT4 72  
A1AT4 H121 H12 H 0  0 N N N N N N -6.590  20.743 110.455 ? ? ? H121 A1AT4 73  
A1AT4 H122 H13 H 0  0 N N N N N N -7.734  19.853 109.394 ? ? ? H122 A1AT4 74  
A1AT4 H131 H14 H 0  0 N N N N N N -5.995  19.499 107.909 ? ? ? H131 A1AT4 75  
A1AT4 H272 H16 H 0  0 N N N N N N -9.071  20.219 106.736 ? ? ? H272 A1AT4 76  
A1AT4 H271 H17 H 0  0 N N N N N N -10.136 20.285 108.180 ? ? ? H271 A1AT4 77  
A1AT4 H281 H18 H 0  0 N N N N N N -11.597 18.522 107.044 ? ? ? H281 A1AT4 78  
A1AT4 H301 H19 H 0  0 N N N N N N -12.600 20.067 105.286 ? ? ? H301 A1AT4 79  
A1AT4 H321 H20 H 0  0 N N N N N N -11.966 21.860 107.629 ? ? ? H321 A1AT4 80  
A1AT4 H342 H21 H 0  0 N N N N N N -13.604 22.637 106.022 ? ? ? H342 A1AT4 81  
A1AT4 H341 H22 H 0  0 N N N N N N -14.454 22.239 107.554 ? ? ? H341 A1AT4 82  
A1AT4 H441 H23 H 0  0 N N N N N N -15.126 23.453 104.346 ? ? ? H441 A1AT4 83  
A1AT4 H442 H24 H 0  0 N N N N N N -15.970 24.012 102.862 ? ? ? H442 A1AT4 84  
A1AT4 H451 H25 H 0  0 N N N N N N -14.433 21.361 102.981 ? ? ? H451 A1AT4 85  
A1AT4 H471 H26 H 0  0 N N N N N N -14.070 21.248 99.668  ? ? ? H471 A1AT4 86  
A1AT4 H481 H27 H 0  0 N N N N N N -11.973 22.895 100.466 ? ? ? H481 A1AT4 87  
A1AT4 H501 H28 H 0  0 N N N N N N -13.319 24.104 102.156 ? ? ? H501 A1AT4 88  
A1AT4 H531 H29 H 0  0 N N N N N N -14.477 25.175 100.524 ? ? ? H531 A1AT4 89  
A1AT4 H591 H30 H 0  0 N N N N N N -14.285 21.248 95.290  ? ? ? H591 A1AT4 90  
A1AT4 H2   H31 H 0  1 N N N N N N -4.948  17.589 108.466 ? ? ? H2   A1AT4 91  
A1AT4 H231 H33 H 0  0 N N N N N N -5.323  16.222 105.192 ? ? ? H231 A1AT4 92  
A1AT4 H571 H34 H 0  0 N N N N N N -15.070 25.463 94.286  ? ? ? H571 A1AT4 93  
A1AT4 H572 H35 H 0  0 N N N N N N -15.876 26.042 95.583  ? ? ? H572 A1AT4 94  
A1AT4 H4   H36 H 0  1 N N N N N N -2.995  21.217 109.757 ? ? ? H4   A1AT4 95  
A1AT4 H291 H37 H 0  0 N N N N N N -9.963  17.925 105.435 ? ? ? H291 A1AT4 96  
A1AT4 H311 H38 H 0  0 N N N N N N -11.561 22.181 105.217 ? ? ? H311 A1AT4 97  
A1AT4 H331 H39 H 0  0 N N N N N N -13.413 20.600 108.948 ? ? ? H331 A1AT4 98  
A1AT4 H5   H40 H 0  1 N N N N N N -16.353 19.965 108.679 ? ? ? H5   A1AT4 99  
A1AT4 H6   H41 H 0  1 N N N N N N -18.855 24.136 104.668 ? ? ? H6   A1AT4 100 
A1AT4 H491 H42 H 0  0 N N N N N N -11.597 20.915 101.743 ? ? ? H491 A1AT4 101 
A1AT4 H511 H43 H 0  0 N N N N N N -12.710 23.192 104.197 ? ? ? H511 A1AT4 102 
A1AT4 H1   H44 H 0  1 N N N N N N ?       ?      ?       ? ? ? H1   A1AT4 103 
# 
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 
A1AT4 N58 C59  DOUB Y N 1   
A1AT4 N58 C56  SING Y N 2   
A1AT4 N57 C56  SING N N 3   
A1AT4 C59 N60  SING Y N 4   
A1AT4 C56 C55  DOUB Y N 5   
A1AT4 N60 C61  DOUB Y N 6   
A1AT4 C55 C61  SING Y N 7   
A1AT4 C55 N54  SING Y N 8   
A1AT4 C61 N52  SING Y N 9   
A1AT4 N54 C53  DOUB Y N 10  
A1AT4 N52 C53  SING Y N 11  
A1AT4 N52 C47  SING N N 12  
A1AT4 C47 C48  SING N N 13  
A1AT4 C47 O46  SING N N 14  
A1AT4 C48 O49  SING N N 15  
A1AT4 C48 C50  SING N N 16  
A1AT4 O46 C45  SING N N 17  
A1AT4 C50 C45  SING N N 18  
A1AT4 C50 O51  SING N N 19  
A1AT4 C45 C44  SING N N 20  
A1AT4 C44 O43  SING N N 21  
A1AT4 O43 P40  SING N N 22  
A1AT4 O22 C21  DOUB N N 23  
A1AT4 O41 P40  DOUB N N 24  
A1AT4 P40 O42  SING N N 25  
A1AT4 P40 O39  SING N N 26  
A1AT4 C21 N23  SING N N 27  
A1AT4 C21 N20  SING N N 28  
A1AT4 O29 C28  SING N N 29  
A1AT4 O31 C30  SING N N 30  
A1AT4 N23 C24  SING N N 31  
A1AT4 N20 C19  SING N N 32  
A1AT4 O35 C34  SING N N 33  
A1AT4 O35 P36  SING N N 34  
A1AT4 C30 C28  SING N N 35  
A1AT4 C30 C32  SING N N 36  
A1AT4 O38 P36  DOUB N N 37  
A1AT4 O39 P36  SING N N 38  
A1AT4 C28 C27  SING N N 39  
A1AT4 C34 C32  SING N N 40  
A1AT4 P36 O37  SING N N 41  
A1AT4 C24 O25  DOUB N N 42  
A1AT4 C24 C18  SING N N 43  
A1AT4 C19 C18  DOUB N N 44  
A1AT4 C19 N26  SING N N 45  
A1AT4 C32 O33  SING N N 46  
A1AT4 C27 N26  SING N N 47  
A1AT4 C18 N09  SING N N 48  
A1AT4 N26 C04  SING N N 49  
A1AT4 O17 C15  DOUB N N 50  
A1AT4 C13 C15  SING N N 51  
A1AT4 C13 N14  SING N N 52  
A1AT4 C13 C12  SING N N 53  
A1AT4 C04 C03  DOUB Y N 54  
A1AT4 C04 C05  SING Y N 55  
A1AT4 C15 O16  SING N N 56  
A1AT4 N09 C05  SING N N 57  
A1AT4 N09 C10  SING N N 58  
A1AT4 N14 C10  SING N N 59  
A1AT4 C03 C02  SING Y N 60  
A1AT4 C05 C06  DOUB Y N 61  
A1AT4 C12 C11  SING N N 62  
A1AT4 C10 C11  SING N N 63  
A1AT4 C02 C01  SING N N 64  
A1AT4 C02 C07  DOUB Y N 65  
A1AT4 C06 C07  SING Y N 66  
A1AT4 C07 C08  SING N N 67  
A1AT4 C10 H101 SING N N 68  
A1AT4 C01 H011 SING N N 69  
A1AT4 C01 H012 SING N N 70  
A1AT4 C01 H013 SING N N 71  
A1AT4 C03 H031 SING N N 72  
A1AT4 C06 H061 SING N N 73  
A1AT4 C08 H082 SING N N 74  
A1AT4 C08 H083 SING N N 75  
A1AT4 C08 H081 SING N N 76  
A1AT4 C11 H112 SING N N 77  
A1AT4 C11 H111 SING N N 78  
A1AT4 C12 H121 SING N N 79  
A1AT4 C12 H122 SING N N 80  
A1AT4 C13 H131 SING N N 81  
A1AT4 C27 H272 SING N N 82  
A1AT4 C27 H271 SING N N 83  
A1AT4 C28 H281 SING N N 84  
A1AT4 C30 H301 SING N N 85  
A1AT4 C32 H321 SING N N 86  
A1AT4 C34 H342 SING N N 87  
A1AT4 C34 H341 SING N N 88  
A1AT4 C44 H441 SING N N 89  
A1AT4 C44 H442 SING N N 90  
A1AT4 C45 H451 SING N N 91  
A1AT4 C47 H471 SING N N 92  
A1AT4 C48 H481 SING N N 93  
A1AT4 C50 H501 SING N N 94  
A1AT4 C53 H531 SING N N 95  
A1AT4 C59 H591 SING N N 96  
A1AT4 N14 H2   SING N N 97  
A1AT4 N23 H231 SING N N 98  
A1AT4 N57 H571 SING N N 99  
A1AT4 N57 H572 SING N N 100 
A1AT4 O16 H4   SING N N 101 
A1AT4 O29 H291 SING N N 102 
A1AT4 O31 H311 SING N N 103 
A1AT4 O33 H331 SING N N 104 
A1AT4 O37 H5   SING N N 105 
A1AT4 O42 H6   SING N N 106 
A1AT4 O49 H491 SING N N 107 
A1AT4 O51 H511 SING N N 108 
A1AT4 N20 H1   SING N N 109 
# 
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 
A1AT4 InChI            InChI                1.06  "InChI=1S/C32H42N10O17P2/c1-12-5-15-16(6-13(12)2)42(20-4-3-14(37-20)31(49)50)22-28(38-32(51)39-29(22)48)40(15)7-17(43)23(45)18(44)8-56-60(52,53)59-61(54,55)57-9-19-24(46)25(47)30(58-19)41-11-36-21-26(33)34-10-35-27(21)41/h5-6,10-11,14,17-20,23-25,30,37-38,43-47H,3-4,7-9H2,1-2H3,(H,49,50)(H,52,53)(H,54,55)(H2,33,34,35)(H,39,48,51)/q-1/p+1/t14-,17-,18+,19+,20+,23-,24+,25+,30+/m0/s1" 
A1AT4 InChIKey         InChI                1.06  KGPZLGGVDVHUOI-XXWLTQMFSA-O                                                                                                                                                                                                                                                                                                                                                                     
A1AT4 SMILES_CANONICAL CACTVS               3.385 "Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C([N+]([C@@H]7CC[C@H](N7)C(O)=O)c2cc1C)C(=O)NC(=O)[NH-]6"                                                                                                                                                                                                                          
A1AT4 SMILES           CACTVS               3.385 "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C([N+]([CH]7CC[CH](N7)C(O)=O)c2cc1C)C(=O)NC(=O)[NH-]6"                                                                                                                                                                                                                                     
A1AT4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)[N+](C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)[NH-]C(=O)NC3=O)[C@@H]7CC[C@H](N7)C(=O)O"                                                                                                                                                                                                                            
A1AT4 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)[N+](C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)[NH-]C(=O)NC3=O)C7CCC(N7)C(=O)O"                                                                                                                                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1AT4 
_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        "(2~{S},5~{R})-5-[10-[(2~{S},3~{S},4~{R})-5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-5-yl]pyrrolidine-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AT4 "Create component"     2024-06-03 RCSB 
A1AT4 "Modify aromatic_flag" 2024-06-11 RCSB 
A1AT4 "Modify charge"        2024-09-25 RCSB 
A1AT4 "Modify atom id"       2025-05-29 RCSB 
A1AT4 "Initial release"      2025-06-04 RCSB 
# 
