data_A1IG2
# 
_chem_comp.id                                    A1IG2 
_chem_comp.name                                  "Bomedemstat FAD adduct" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H42 F N9 O16 P2" 
_chem_comp.mon_nstd_parent_comp_id               FAD 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-02 
_chem_comp.pdbx_modified_date                    2024-07-05 
_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                        937.715 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IG2 
_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        9FWG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1IG2 C1B    C1  C 0 1 N N R N N N -6.039 73.258 88.575 -8.974  -0.139 -1.367 "C1'" A1IG2 1   
A1IG2 C2B    C2  C 0 1 N N R N N N -6.293 72.417 87.350 -9.983  1.008  -1.598 "C2'" A1IG2 2   
A1IG2 O2B    O1  O 0 1 N N N N N N -6.780 73.241 86.287 -10.463 0.990  -2.944 "O2'" A1IG2 3   
A1IG2 C3B    C3  C 0 1 N N S N N N -7.280 71.457 87.947 -9.162  2.290  -1.333 "C3'" A1IG2 4   
A1IG2 O3B    O2  O 0 1 N N N N N N -8.602 71.996 87.921 -9.109  3.102  -2.507 "O3'" A1IG2 5   
A1IG2 C4B    C4  C 0 1 N N R N N N -6.704 71.222 89.351 -7.754  1.765  -0.973 "C4'" A1IG2 6   
A1IG2 O4B    O3  O 0 1 N N N N N N -5.834 72.317 89.623 -7.972  0.422  -0.491 "O4'" A1IG2 7   
A1IG2 C5B    C5  C 0 1 N N N N N N -5.897 69.922 89.391 -7.128  2.629  0.123  "C5'" A1IG2 8   
A1IG2 O5B    O4  O 0 1 N N N N N N -6.728 68.789 89.209 -5.785  2.201  0.359  "O5'" A1IG2 9   
A1IG2 CAA    C6  C 0 1 Y N N N N N -5.118 55.763 84.401 5.326   1.234  -2.308 CAA   A1IG2 10  
A1IG2 PA     P1  P 0 1 N N N N N N -6.406 67.518 88.284 -4.823  2.890  1.451  PAA   A1IG2 11  
A1IG2 CAB    C7  C 0 1 Y N N N N N -6.094 55.608 83.349 6.521   0.548  -2.427 CAB   A1IG2 12  
A1IG2 O2A    O5  O 0 1 N N N N N N -7.798 66.829 88.068 -4.523  4.411  1.018  OAB   A1IG2 13  
A1IG2 CAC    C8  C 0 1 Y N N N N N -4.740 54.632 85.249 5.134   2.413  -3.003 CAC   A1IG2 14  
A1IG2 O1A    O6  O 0 1 N N N N N N -5.545 68.073 87.142 -5.488  2.875  2.773  OAC   A1IG2 15  
A1IG2 CAD    C9  C 0 1 Y N N N N N -6.783 54.314 83.206 7.524   1.041  -3.241 CAD   A1IG2 16  
A1IG2 CAE    C10 C 0 1 Y N N N N N -5.478 53.376 85.096 6.140   2.910  -3.814 CAE   A1IG2 17  
A1IG2 FAE    F1  F 0 1 N N N N N N -5.190 52.361 85.883 5.952   4.063  -4.493 FAE   A1IG2 18  
A1IG2 CAF    C11 C 0 1 Y N N N N N -6.514 53.190 84.079 7.334   2.220  -3.936 CAF   A1IG2 19  
A1IG2 N9A    N1  N 0 1 Y N N N N N -4.892 74.163 88.472 -9.633  -1.279 -0.725 NAI   A1IG2 20  
A1IG2 C4A    C12 C 0 1 Y N N N N N -4.808 75.347 89.100 -10.277 -2.309 -1.363 CAJ   A1IG2 21  
A1IG2 N3A    N2  N 0 1 Y N N N N N -5.593 76.123 89.928 -10.516 -2.624 -2.632 NAK   A1IG2 22  
A1IG2 C2A    C13 C 0 1 Y N N N N N -5.187 77.324 90.403 -11.183 -3.717 -2.938 CAL   A1IG2 23  
A1IG2 N1A    N3  N 0 1 Y N N N N N -3.968 77.830 90.056 -11.644 -4.546 -2.020 NAM   A1IG2 24  
A1IG2 C6A    C14 C 0 1 Y N N N N N -3.122 77.162 89.213 -11.454 -4.314 -0.725 CAN   A1IG2 25  
A1IG2 N6A    N4  N 0 1 N N N N N N -1.904 77.582 88.796 -11.941 -5.189 0.230  NAO   A1IG2 26  
A1IG2 C5A    C15 C 0 1 Y N N N N N -3.512 75.854 88.684 -10.746 -3.160 -0.348 CAP   A1IG2 27  
A1IG2 N7A    N5  N 0 1 Y N N N N N -2.937 74.974 87.865 -10.372 -2.615 0.834  NAQ   A1IG2 28  
A1IG2 C8A    C16 C 0 1 Y N N N N N -3.794 73.954 87.752 -9.714  -1.514 0.615  CAR   A1IG2 29  
A1IG2 O3P    O7  O 0 1 N N N N N N -5.491 66.641 89.312 -3.438  2.073  1.537  OAW   A1IG2 30  
A1IG2 P      P2  P 0 1 N N N N N N -6.211 65.661 90.413 -2.272  1.964  2.641  PAX   A1IG2 31  
A1IG2 O1P    O8  O 0 1 N N N N N N -4.949 65.233 91.133 -2.016  3.301  3.223  OAY   A1IG2 32  
A1IG2 O2P    O9  O 0 1 N N N N N N -7.278 66.425 91.167 -2.729  0.951  3.806  OAZ   A1IG2 33  
A1IG2 "O5'"  O10 O 0 1 N N N N N N -7.116 64.605 89.574 -0.927  1.413  1.949  OBA   A1IG2 34  
A1IG2 "C5'"  C17 C 0 1 N N N N N N -6.399 63.604 88.839 0.318   1.304  2.643  CBB   A1IG2 35  
A1IG2 "C4'"  C18 C 0 1 N N R N N N -7.225 62.704 87.881 1.383   0.748  1.695  CBC   A1IG2 36  
A1IG2 "O4'"  O11 O 0 1 N N N N N N -8.218 63.440 87.147 1.619   1.685  0.642  OBD   A1IG2 37  
A1IG2 "C3'"  C19 C 0 1 N N S N N N -6.240 61.906 87.018 2.681   0.513  2.469  CBE   A1IG2 38  
A1IG2 "O3'"  O12 O 0 1 N N N N N N -5.566 61.002 87.918 2.445   -0.424 3.522  OBF   A1IG2 39  
A1IG2 "C2'"  C20 C 0 1 N N S N N N -6.919 61.091 85.937 3.747   -0.042 1.522  CBG   A1IG2 40  
A1IG2 "O2'"  O13 O 0 1 N N N N N N -7.643 61.960 85.077 3.983   0.895  0.469  OBH   A1IG2 41  
A1IG2 "C1'"  C21 C 0 1 N N N N N N -5.909 60.163 85.184 5.045   -0.277 2.296  CBI   A1IG2 42  
A1IG2 N10    N6  N 0 1 N N N N N N -6.511 59.536 84.003 6.065   -0.808 1.389  NBJ   A1IG2 43  
A1IG2 C10    C22 C 0 1 N N N N N N -7.365 58.414 84.123 6.894   0.022  0.709  CBK   A1IG2 44  
A1IG2 N1     N7  N 0 1 N N N N N N -7.841 57.947 85.339 6.990   1.276  1.065  NBL   A1IG2 45  
A1IG2 C2     C23 C 0 1 N N N N N N -8.779 56.939 85.418 7.875   2.110  0.506  CBM   A1IG2 46  
A1IG2 O2     O14 O 0 1 N N N N N N -9.289 56.503 86.513 7.847   3.289  0.806  OBN   A1IG2 47  
A1IG2 N3     N8  N 0 1 N N N N N N -9.227 56.375 84.269 8.793   1.683  -0.377 NBO   A1IG2 48  
A1IG2 C4     C24 C 0 1 N N N N N N -8.834 56.736 83.014 8.761   0.428  -0.859 CBP   A1IG2 49  
A1IG2 O4     O15 O 0 1 N N N N N N -9.317 56.149 82.004 9.624   0.055  -1.624 OBQ   A1IG2 50  
A1IG2 C4X    C25 C 0 1 N N S N N N -7.687 57.667 82.855 7.664   -0.515 -0.456 CBR   A1IG2 51  
A1IG2 N5     N9  N 0 1 N N N N N N -7.731 58.375 81.586 8.202   -1.861 -0.187 NBS   A1IG2 52  
A1IG2 C9A    C26 C 0 1 Y N N N N N -6.459 60.193 82.767 6.215   -2.190 1.203  CBT   A1IG2 53  
A1IG2 C5X    C27 C 0 1 Y N N N N N -7.050 59.562 81.582 7.254   -2.691 0.428  CBU   A1IG2 54  
A1IG2 C9     C28 C 0 1 Y N N N N N -5.912 61.434 82.587 5.306   -3.057 1.793  CBV   A1IG2 55  
A1IG2 C6     C29 C 0 1 Y N N N N N -7.031 60.163 80.348 7.372   -4.067 0.251  CBW   A1IG2 56  
A1IG2 C7     C30 C 0 1 Y N N N N N -6.462 61.381 80.172 6.463   -4.923 0.840  CBX   A1IG2 57  
A1IG2 C7M    C31 C 0 1 N N N N N N -6.427 62.048 78.834 6.597   -6.411 0.643  CBY   A1IG2 58  
A1IG2 CBZ    C32 C 0 1 N N R N N N -6.389 56.809 82.514 6.730   -0.737 -1.669 CBZ   A1IG2 59  
A1IG2 CCA    C33 C 0 1 N N N N N N -6.532 56.420 81.070 7.530   -1.754 -2.519 CCA   A1IG2 60  
A1IG2 CCB    C34 C 0 1 N N R N N N -7.274 57.532 80.449 8.500   -2.428 -1.530 CCB   A1IG2 61  
A1IG2 OCC    O16 O 0 1 N N N N N N -8.402 57.021 79.737 9.851   -2.138 -1.895 OCC   A1IG2 62  
A1IG2 C8M    C35 C 0 1 N N N N N N -5.254 63.370 81.118 4.449   -5.360 2.260  CCD   A1IG2 63  
A1IG2 C8     C36 C 0 1 Y N N N N N -5.875 62.030 81.339 5.437   -4.421 1.617  CCE   A1IG2 64  
A1IG2 H1B    H1  H 0 1 N N N N N N -6.943 73.849 88.784 -8.525  -0.444 -2.312 H1    A1IG2 65  
A1IG2 H2B    H2  H 0 1 N N N N N N -5.375 71.887 87.057 -10.813 0.934  -0.895 H2    A1IG2 66  
A1IG2 HO2A   H3  H 0 1 N N N N N N -6.083 73.809 85.981 -11.054 1.725  -3.161 H3    A1IG2 67  
A1IG2 H3B    H4  H 0 1 N N N N N N -7.245 70.510 87.389 -9.585  2.849  -0.498 H4    A1IG2 68  
A1IG2 HO3A   H5  H 0 1 N N N N N N -9.207 71.371 88.303 -9.974  3.409  -2.812 H5    A1IG2 69  
A1IG2 H4B    H6  H 0 1 N N N N N N -7.523 71.173 90.083 -7.116  1.754  -1.857 H6    A1IG2 70  
A1IG2 H51A   H7  H 0 1 N N N N N N -5.394 69.843 90.366 -7.126  3.673  -0.193 H7    A1IG2 71  
A1IG2 H52A   H8  H 0 1 N N N N N N -5.143 69.945 88.590 -7.707  2.529  1.041  H8    A1IG2 72  
A1IG2 H1     H9  H 0 1 N N N N N N -4.660 56.727 84.565 4.542   0.846  -1.676 H9    A1IG2 73  
A1IG2 HOA2   H10 H 0 1 N N N N N N -8.005 66.817 87.141 -4.087  4.497  0.159  H10   A1IG2 74  
A1IG2 H11    H11 H 0 1 N N N N N N -3.939 54.721 85.968 4.199   2.946  -2.914 H11   A1IG2 75  
A1IG2 H12    H12 H 0 1 N N N N N N -7.516 54.199 82.421 8.457   0.505  -3.333 H12   A1IG2 76  
A1IG2 H13    H13 H 0 1 N N N N N N -7.052 52.259 83.984 8.118   2.606  -4.571 H13   A1IG2 77  
A1IG2 H2A    H14 H 0 1 N N N N N N -5.833 77.886 91.062 -11.360 -3.943 -3.979 H14   A1IG2 78  
A1IG2 H61A   H15 H 0 1 N N N N N N -1.702 78.474 89.201 -12.428 -5.983 -0.042 H15   A1IG2 79  
A1IG2 H62A   H16 H 0 1 N N N N N N -1.209 76.922 89.080 -11.795 -5.009 1.172  H16   A1IG2 80  
A1IG2 H8A    H17 H 0 1 N N N N N N -3.617 73.073 87.153 -9.300  -0.877 1.382  H17   A1IG2 81  
A1IG2 HOP2   H18 H 0 1 N N N N N N -7.002 66.550 92.067 -2.914  0.053  3.496  H18   A1IG2 82  
A1IG2 "H5'1" H19 H 0 1 N N N N N N -5.906 62.946 89.570 0.624   2.288  2.997  H19   A1IG2 83  
A1IG2 "H5'2" H20 H 0 1 N N N N N N -5.636 64.118 88.236 0.201   0.631  3.493  H20   A1IG2 84  
A1IG2 "H4'"  H21 H 0 1 N N N N N N -7.749 61.974 88.516 1.037   -0.194 1.271  H21   A1IG2 85  
A1IG2 "HO4'" H22 H 0 1 N N N N N N -8.783 63.903 87.754 1.930   2.549  0.947  H22   A1IG2 86  
A1IG2 "H3'"  H23 H 0 1 N N N N N N -5.520 62.598 86.557 3.028   1.456  2.893  H23   A1IG2 87  
A1IG2 "HO3'" H24 H 0 1 N N N N N N -5.135 61.499 88.603 2.135   -1.287 3.218  H24   A1IG2 88  
A1IG2 "H2'"  H25 H 0 1 N N N N N N -7.638 60.427 86.438 3.401   -0.984 1.098  H25   A1IG2 89  
A1IG2 "HO2'" H26 H 0 1 N N N N N N -8.236 62.494 85.592 4.294   1.759  0.773  H26   A1IG2 90  
A1IG2 "H1'1" H27 H 0 1 N N N N N N -5.572 59.373 85.872 5.392   0.666  2.719  H27   A1IG2 91  
A1IG2 "H1'2" H28 H 0 1 N N N N N N -5.045 60.764 84.865 4.865   -0.992 3.099  H28   A1IG2 92  
A1IG2 HN3    H29 H 0 1 N N N N N N -9.897 55.637 84.348 9.490   2.290  -0.671 H29   A1IG2 93  
A1IG2 H9     H30 H 0 1 N N N N N N -5.501 61.959 83.436 4.496   -2.665 2.391  H30   A1IG2 94  
A1IG2 H6     H31 H 0 1 N N N N N N -7.476 59.658 79.504 8.177   -4.466 -0.349 H31   A1IG2 95  
A1IG2 HM71   H32 H 0 1 N N N N N N -7.328 62.667 78.709 7.224   -6.827 1.433  H32   A1IG2 96  
A1IG2 HM72   H33 H 0 1 N N N N N N -5.532 62.684 78.765 5.611   -6.874 0.682  H33   A1IG2 97  
A1IG2 HM73   H34 H 0 1 N N N N N N -6.395 61.283 78.044 7.054   -6.610 -0.326 H34   A1IG2 98  
A1IG2 H35    H35 H 0 1 N N N N N N -5.530 57.492 82.592 5.775   -1.158 -1.352 H35   A1IG2 99  
A1IG2 H36    H36 H 0 1 N N N N N N -7.095 55.479 80.977 6.859   -2.495 -2.955 H36   A1IG2 100 
A1IG2 H37    H37 H 0 1 N N N N N N -5.544 56.304 80.601 8.084   -1.239 -3.304 H37   A1IG2 101 
A1IG2 H38    H38 H 0 1 N N N N N N -6.615 58.111 79.786 8.339   -3.506 -1.524 H38   A1IG2 102 
A1IG2 H39    H39 H 0 1 N N N N N N -8.994 56.595 80.345 10.101  -2.464 -2.770 H39   A1IG2 103 
A1IG2 HM81   H40 H 0 1 N N N N N N -6.012 64.154 81.262 4.811   -5.649 3.246  H40   A1IG2 104 
A1IG2 HM82   H41 H 0 1 N N N N N N -4.434 63.517 81.836 3.484   -4.862 2.358  H41   A1IG2 105 
A1IG2 HM83   H42 H 0 1 N N N N N N -4.858 63.426 80.093 4.337   -6.249 1.639  H42   A1IG2 106 
# 
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 
A1IG2 C7M   C7     SING N N 1   
A1IG2 OCC   CCB    SING N N 2   
A1IG2 C7    C6     DOUB Y N 3   
A1IG2 C7    C8     SING Y N 4   
A1IG2 C6    C5X    SING Y N 5   
A1IG2 CCB   CCA    SING N N 6   
A1IG2 CCB   N5     SING N N 7   
A1IG2 CCA   CBZ    SING N N 8   
A1IG2 C8M   C8     SING N N 9   
A1IG2 C8    C9     DOUB Y N 10  
A1IG2 C5X   N5     SING N N 11  
A1IG2 C5X   C9A    DOUB Y N 12  
A1IG2 N5    C4X    SING N N 13  
A1IG2 O4    C4     DOUB N N 14  
A1IG2 CBZ   C4X    SING N N 15  
A1IG2 CBZ   CAB    SING N N 16  
A1IG2 C9    C9A    SING Y N 17  
A1IG2 C9A   N10    SING N N 18  
A1IG2 C4X   C4     SING N N 19  
A1IG2 C4X   C10    SING N N 20  
A1IG2 C4    N3     SING N N 21  
A1IG2 CAD   CAB    DOUB Y N 22  
A1IG2 CAD   CAF    SING Y N 23  
A1IG2 CAB   CAA    SING Y N 24  
A1IG2 N10   C10    SING N N 25  
A1IG2 N10   "C1'"  SING N N 26  
A1IG2 CAF   CAE    DOUB Y N 27  
A1IG2 C10   N1     DOUB N N 28  
A1IG2 N3    C2     SING N N 29  
A1IG2 CAA   CAC    DOUB Y N 30  
A1IG2 "O2'" "C2'"  SING N N 31  
A1IG2 CAE   CAC    SING Y N 32  
A1IG2 CAE   FAE    SING N N 33  
A1IG2 "C1'" "C2'"  SING N N 34  
A1IG2 N1    C2     SING N N 35  
A1IG2 C2    O2     DOUB N N 36  
A1IG2 "C2'" "C3'"  SING N N 37  
A1IG2 O2B   C2B    SING N N 38  
A1IG2 "C3'" "C4'"  SING N N 39  
A1IG2 "C3'" "O3'"  SING N N 40  
A1IG2 O1A   PA     DOUB N N 41  
A1IG2 "O4'" "C4'"  SING N N 42  
A1IG2 C2B   C3B    SING N N 43  
A1IG2 C2B   C1B    SING N N 44  
A1IG2 C8A   N7A    DOUB Y N 45  
A1IG2 C8A   N9A    SING Y N 46  
A1IG2 N7A   C5A    SING Y N 47  
A1IG2 "C4'" "C5'"  SING N N 48  
A1IG2 O3B   C3B    SING N N 49  
A1IG2 C3B   C4B    SING N N 50  
A1IG2 O2A   PA     SING N N 51  
A1IG2 PA    O5B    SING N N 52  
A1IG2 PA    O3P    SING N N 53  
A1IG2 N9A   C1B    SING N N 54  
A1IG2 N9A   C4A    SING Y N 55  
A1IG2 C1B   O4B    SING N N 56  
A1IG2 C5A   C4A    DOUB Y N 57  
A1IG2 C5A   C6A    SING Y N 58  
A1IG2 N6A   C6A    SING N N 59  
A1IG2 "C5'" "O5'"  SING N N 60  
A1IG2 C4A   N3A    SING Y N 61  
A1IG2 O5B   C5B    SING N N 62  
A1IG2 C6A   N1A    DOUB Y N 63  
A1IG2 O3P   P      SING N N 64  
A1IG2 C4B   C5B    SING N N 65  
A1IG2 C4B   O4B    SING N N 66  
A1IG2 "O5'" P      SING N N 67  
A1IG2 N3A   C2A    DOUB Y N 68  
A1IG2 N1A   C2A    SING Y N 69  
A1IG2 P     O1P    DOUB N N 70  
A1IG2 P     O2P    SING N N 71  
A1IG2 C1B   H1B    SING N N 72  
A1IG2 C2B   H2B    SING N N 73  
A1IG2 O2B   HO2A   SING N N 74  
A1IG2 C3B   H3B    SING N N 75  
A1IG2 O3B   HO3A   SING N N 76  
A1IG2 C4B   H4B    SING N N 77  
A1IG2 C5B   H51A   SING N N 78  
A1IG2 C5B   H52A   SING N N 79  
A1IG2 CAA   H1     SING N N 80  
A1IG2 O2A   HOA2   SING N N 81  
A1IG2 CAC   H11    SING N N 82  
A1IG2 CAD   H12    SING N N 83  
A1IG2 CAF   H13    SING N N 84  
A1IG2 C2A   H2A    SING N N 85  
A1IG2 N6A   H61A   SING N N 86  
A1IG2 N6A   H62A   SING N N 87  
A1IG2 C8A   H8A    SING N N 88  
A1IG2 O2P   HOP2   SING N N 89  
A1IG2 "C5'" "H5'1" SING N N 90  
A1IG2 "C5'" "H5'2" SING N N 91  
A1IG2 "C4'" "H4'"  SING N N 92  
A1IG2 "O4'" "HO4'" SING N N 93  
A1IG2 "C3'" "H3'"  SING N N 94  
A1IG2 "O3'" "HO3'" SING N N 95  
A1IG2 "C2'" "H2'"  SING N N 96  
A1IG2 "O2'" "HO2'" SING N N 97  
A1IG2 "C1'" "H1'1" SING N N 98  
A1IG2 "C1'" "H1'2" SING N N 99  
A1IG2 N3    HN3    SING N N 100 
A1IG2 C9    H9     SING N N 101 
A1IG2 C6    H6     SING N N 102 
A1IG2 C7M   HM71   SING N N 103 
A1IG2 C7M   HM72   SING N N 104 
A1IG2 C7M   HM73   SING N N 105 
A1IG2 CBZ   H35    SING N N 106 
A1IG2 CCA   H36    SING N N 107 
A1IG2 CCA   H37    SING N N 108 
A1IG2 CCB   H38    SING N N 109 
A1IG2 OCC   H39    SING N N 110 
A1IG2 C8M   HM81   SING N N 111 
A1IG2 C8M   HM82   SING N N 112 
A1IG2 C8M   HM83   SING N N 113 
# 
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 
A1IG2 InChI            InChI                1.06  "InChI=1S/C36H42FN9O16P2/c1-15-7-20-21(8-16(15)2)46-25(49)9-19(17-3-5-18(37)6-4-17)36(46)33(42-35(54)43-34(36)53)44(20)10-22(47)27(50)23(48)11-59-63(55,56)62-64(57,58)60-12-24-28(51)29(52)32(61-24)45-14-41-26-30(38)39-13-40-31(26)45/h3-8,13-14,19,22-25,27-29,32,47-52H,9-12H2,1-2H3,(H,55,56)(H,57,58)(H2,38,39,40)(H,43,53,54)/t19-,22+,23-,24-,25-,27+,28-,29-,32-,36+/m1/s1" 
A1IG2 InChIKey         InChI                1.06  ZNKUNMGRWGUSQA-LHVNJQMSSA-N                                                                                                                                                                                                                                                                                                                                                           
A1IG2 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=NC(=O)NC(=O)[C@]67[C@H](C[C@@H](O)N7c2cc1C)c8ccc(F)cc8"                                                                                                                                                                                                                  
A1IG2 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=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c2cc1C)c8ccc(F)cc8"                                                                                                                                                                                                                              
A1IG2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N3[C@@H](C[C@@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)F)O"                                                                                                                                                                                                                 
A1IG2 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)F)O"                                                                                                                                                                                                                                                               
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IG2 "Create component" 2024-07-02 PDBE 
A1IG2 "Initial release"  2024-07-10 RCSB 
# 
