data_A1IQS
# 
_chem_comp.id                                    A1IQS 
_chem_comp.name                                  "7-[(3~{S},4~{S},6~{R})-1-[(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)propanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H31 N7 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-02 
_chem_comp.pdbx_modified_date                    2024-11-15 
_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                        509.558 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQS 
_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        9GWO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IQS N1  N1  N 0 1 Y N N N N N -85.106 31.490 44.530 2.454  -1.292 0.968  N1  A1IQS 1  
A1IQS N3  N2  N 0 1 N N N N N N -83.645 29.672 41.897 5.345  0.706  0.707  N3  A1IQS 2  
A1IQS C4  C1  C 0 1 Y N N N N N -84.115 30.623 42.766 4.451  -0.337 0.890  C4  A1IQS 3  
A1IQS C5  C2  C 0 1 N N N N N N -82.916 30.043 40.681 6.783  0.474  0.865  C5  A1IQS 4  
A1IQS C6  C3  C 0 1 N N S N N N -85.865 31.713 45.778 1.010  -1.534 0.920  C6  A1IQS 5  
A1IQS C7  C4  C 0 1 N N S N N N -85.208 31.280 47.113 0.704  -2.521 -0.179 C7  A1IQS 6  
A1IQS C8  C5  C 0 1 N N N N N N -86.294 31.238 48.211 1.764  -2.407 -1.271 C8  A1IQS 7  
A1IQS C10 C6  C 0 1 N N N N N N -88.508 32.358 47.550 1.493  0.037  -1.588 C10 A1IQS 8  
A1IQS C13 C7  C 0 1 N N N N N N -90.794 32.220 44.300 -2.760 -0.437 -0.270 C13 A1IQS 9  
A1IQS C15 C8  C 0 1 Y N N N N N -91.189 29.972 45.602 -5.266 0.214  0.312  C15 A1IQS 10 
A1IQS C17 C9  C 0 1 Y N N N N N -92.840 31.482 45.653 -3.912 -0.427 2.000  C17 A1IQS 11 
A1IQS C20 C10 C 0 1 Y N N N N N -89.971 27.940 46.025 -7.196 0.945  -0.894 C20 A1IQS 12 
A1IQS C21 C11 C 0 1 Y N N N N N -90.044 29.192 45.432 -5.884 0.564  -0.891 C21 A1IQS 13 
A1IQS C22 C12 C 0 1 N N N N N N -87.318 31.281 45.665 0.278  -0.206 0.657  C22 A1IQS 14 
A1IQS C24 C13 C 0 1 N N N N N N -84.811 26.582 43.569 3.144  3.541  -0.108 C24 A1IQS 15 
A1IQS N   N3  N 0 1 N N N N N N -84.592 28.007 43.306 3.582  2.187  0.239  N   A1IQS 16 
A1IQS C   C14 C 0 1 N N N N N N -83.870 28.325 42.158 4.894  1.933  0.384  C   A1IQS 17 
A1IQS O   O1  O 0 1 N N N N N N -83.451 27.457 41.414 5.694  2.836  0.225  O   A1IQS 18 
A1IQS C1  C15 C 0 1 N N N N N N -85.119 28.921 44.234 2.664  1.212  0.400  C1  A1IQS 19 
A1IQS C11 C16 C 0 1 N N N N N N -88.699 33.243 45.242 -0.811 0.669  -1.331 C11 A1IQS 20 
A1IQS C12 C17 C 0 1 N N S N N N -90.204 33.396 45.095 -2.040 0.895  -0.489 C12 A1IQS 21 
A1IQS C14 C18 C 0 1 Y N N N N N -91.588 31.278 45.144 -3.919 -0.233 0.672  C14 A1IQS 22 
A1IQS C16 C19 C 0 1 Y N N N N N -92.241 29.460 46.375 -5.997 0.255  1.514  C16 A1IQS 23 
A1IQS C18 C20 C 0 1 Y N N N N N -92.174 28.206 46.972 -7.332 0.646  1.487  C18 A1IQS 24 
A1IQS C19 C21 C 0 1 Y N N N N N -91.024 27.453 46.788 -7.921 0.986  0.289  C19 A1IQS 25 
A1IQS C2  C22 C 0 1 Y N N N N N -84.817 30.283 43.895 3.093  -0.091 0.734  C2  A1IQS 26 
A1IQS C23 C23 C 0 1 N N N N N N -84.469 29.949 47.071 0.712  -3.940 0.392  C23 A1IQS 27 
A1IQS C3  C24 C 0 1 Y N N N N N -84.557 32.448 43.717 3.409  -2.197 1.254  C3  A1IQS 28 
A1IQS C9  C25 C 0 1 N N R N N N -87.247 32.416 48.405 1.498  -1.356 -2.265 C9  A1IQS 29 
A1IQS N2  N4  N 0 1 Y N N N N N -83.956 31.966 42.651 4.587  -1.628 1.204  N2  A1IQS 30 
A1IQS N4  N5  N 0 1 N N N N N N -88.223 32.334 46.117 0.309  0.174  -0.769 N4  A1IQS 31 
A1IQS N5  N6  N 0 1 N N N N N N -90.520 34.649 44.387 -2.940 1.831  -1.176 N5  A1IQS 32 
A1IQS N6  N7  N 0 1 Y N N N N N -93.241 30.404 46.390 -5.143 -0.135 2.521  N6  A1IQS 33 
A1IQS O1  O2  O 0 1 N N N N N N -85.781 28.526 45.186 1.478  1.453  0.259  O1  A1IQS 34 
A1IQS O2  O3  O 0 1 N N N N N N -84.219 32.291 47.387 -0.583 -2.236 -0.732 O2  A1IQS 35 
A1IQS O3  O4  O 0 1 N N N N N N -86.549 33.635 48.132 0.226  -1.590 -2.873 O3  A1IQS 36 
A1IQS O4  O5  O 0 1 N N N N N N -87.954 33.939 44.573 -0.831 0.932  -2.515 O4  A1IQS 37 
A1IQS H6  H1  H 0 1 N N N N N N -82.632 29.134 40.131 7.211  0.180  -0.093 H6  A1IQS 38 
A1IQS H5  H2  H 0 1 N N N N N N -83.559 30.670 40.045 7.263  1.389  1.213  H5  A1IQS 39 
A1IQS H4  H3  H 0 1 N N N N N N -82.010 30.605 40.954 6.944  -0.321 1.594  H4  A1IQS 40 
A1IQS H   H4  H 0 1 N N N N N N -85.924 32.808 45.865 0.680  -1.943 1.875  H   A1IQS 41 
A1IQS H8  H5  H 0 1 N N N N N N -86.920 30.358 48.002 2.725  -2.202 -0.800 H8  A1IQS 42 
A1IQS H9  H6  H 0 1 N N N N N N -85.770 31.096 49.168 1.832  -3.363 -1.789 H9  A1IQS 43 
A1IQS H12 H7  H 0 1 N N N N N N -89.068 31.448 47.812 2.380  0.140  -0.963 H12 A1IQS 44 
A1IQS H11 H8  H 0 1 N N N N N N -89.123 33.243 47.771 1.496  0.813  -2.353 H11 A1IQS 45 
A1IQS H15 H9  H 0 1 N N N N N N -91.450 32.623 43.515 -3.130 -0.812 -1.224 H15 A1IQS 46 
A1IQS H16 H10 H 0 1 N N N N N N -89.967 31.662 43.836 -2.066 -1.160 0.160  H16 A1IQS 47 
A1IQS H18 H11 H 0 1 N N N N N N -93.431 32.372 45.494 -3.059 -0.760 2.574  H18 A1IQS 48 
A1IQS H21 H12 H 0 1 N N N N N N -89.085 27.337 45.892 -7.674 1.214  -1.824 H21 A1IQS 49 
A1IQS H22 H13 H 0 1 N N N N N N -89.219 29.562 44.841 -5.326 0.534  -1.815 H22 A1IQS 50 
A1IQS H23 H14 H 0 1 N N N N N N -87.474 30.385 46.283 -0.761 -0.305 0.974  H23 A1IQS 51 
A1IQS H24 H15 H 0 1 N N N N N N -87.540 31.044 44.614 0.751  0.582  1.244  H24 A1IQS 52 
A1IQS H28 H16 H 0 1 N N N N N N -85.389 26.465 44.497 2.963  4.110  0.804  H28 A1IQS 53 
A1IQS H30 H17 H 0 1 N N N N N N -85.368 26.136 42.732 3.918  4.034  -0.696 H30 A1IQS 54 
A1IQS H29 H18 H 0 1 N N N N N N -83.840 26.075 43.675 2.224  3.487  -0.691 H29 A1IQS 55 
A1IQS H2  H19 H 0 1 N N N N N N -90.661 33.412 46.095 -1.748 1.313  0.475  H2  A1IQS 56 
A1IQS H19 H20 H 0 1 N N N N N N -92.995 27.829 47.563 -7.904 0.681  2.402  H19 A1IQS 57 
A1IQS H20 H21 H 0 1 N N N N N N -90.947 26.477 47.243 -8.958 1.289  0.271  H20 A1IQS 58 
A1IQS H25 H22 H 0 1 N N N N N N -84.042 29.735 48.062 -0.044 -4.022 1.174  H25 A1IQS 59 
A1IQS H27 H23 H 0 1 N N N N N N -85.171 29.149 46.794 0.491  -4.653 -0.402 H27 A1IQS 60 
A1IQS H26 H24 H 0 1 N N N N N N -83.661 30.002 46.327 1.694  -4.157 0.813  H26 A1IQS 61 
A1IQS H3  H25 H 0 1 N N N N N N -84.613 33.505 43.933 3.231  -3.236 1.489  H3  A1IQS 62 
A1IQS H1  H26 H 0 1 N N N N N N -87.561 32.417 49.459 2.271  -1.381 -3.033 H1  A1IQS 63 
A1IQS H13 H27 H 0 1 N N N N N N -91.512 34.740 44.296 -2.510 2.738  -1.275 H13 A1IQS 64 
A1IQS H14 H28 H 0 1 N N N N N N -90.161 35.425 44.906 -3.225 1.466  -2.073 H14 A1IQS 65 
A1IQS H17 H30 H 0 1 N N N N N N -94.118 30.316 46.863 -5.381 -0.199 3.459  H17 A1IQS 66 
A1IQS H7  H31 H 0 1 N N N N N N -83.773 32.086 48.200 -0.845 -2.833 -1.446 H7  A1IQS 67 
A1IQS H10 H32 H 0 1 N N N N N N -87.138 34.371 48.251 -0.050 -0.897 -3.488 H10 A1IQS 68 
# 
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 
A1IQS O   C   DOUB N N 1  
A1IQS C   N   SING N N 2  
A1IQS N   C1  SING N N 3  
A1IQS O1  C1  DOUB N N 4  
A1IQS C1  C2  SING N N 5  
A1IQS C2  N1  SING Y N 6  
A1IQS C3  N1  SING Y N 7  
A1IQS N2  C3  DOUB Y N 8  
A1IQS C4  N2  SING Y N 9  
A1IQS C2  C4  DOUB Y N 10 
A1IQS N3  C4  SING N N 11 
A1IQS C   N3  SING N N 12 
A1IQS C5  N3  SING N N 13 
A1IQS N1  C6  SING N N 14 
A1IQS C6  C7  SING N N 15 
A1IQS O2  C7  SING N N 16 
A1IQS C7  C8  SING N N 17 
A1IQS C8  C9  SING N N 18 
A1IQS O3  C9  SING N N 19 
A1IQS C9  C10 SING N N 20 
A1IQS C10 N4  SING N N 21 
A1IQS N4  C11 SING N N 22 
A1IQS C11 O4  DOUB N N 23 
A1IQS C12 C11 SING N N 24 
A1IQS N5  C12 SING N N 25 
A1IQS C13 C12 SING N N 26 
A1IQS C14 C13 SING N N 27 
A1IQS C14 C15 SING Y N 28 
A1IQS C15 C16 DOUB Y N 29 
A1IQS C16 N6  SING Y N 30 
A1IQS N6  C17 SING Y N 31 
A1IQS C17 C14 DOUB Y N 32 
A1IQS C18 C16 SING Y N 33 
A1IQS C19 C18 DOUB Y N 34 
A1IQS C20 C19 SING Y N 35 
A1IQS C21 C20 DOUB Y N 36 
A1IQS C15 C21 SING Y N 37 
A1IQS C22 N4  SING N N 38 
A1IQS C6  C22 SING N N 39 
A1IQS C23 C7  SING N N 40 
A1IQS C24 N   SING N N 41 
A1IQS C5  H6  SING N N 42 
A1IQS C5  H5  SING N N 43 
A1IQS C5  H4  SING N N 44 
A1IQS C6  H   SING N N 45 
A1IQS C8  H8  SING N N 46 
A1IQS C8  H9  SING N N 47 
A1IQS C10 H12 SING N N 48 
A1IQS C10 H11 SING N N 49 
A1IQS C13 H15 SING N N 50 
A1IQS C13 H16 SING N N 51 
A1IQS C17 H18 SING N N 52 
A1IQS C20 H21 SING N N 53 
A1IQS C21 H22 SING N N 54 
A1IQS C22 H23 SING N N 55 
A1IQS C22 H24 SING N N 56 
A1IQS C24 H28 SING N N 57 
A1IQS C24 H30 SING N N 58 
A1IQS C24 H29 SING N N 59 
A1IQS C12 H2  SING N N 60 
A1IQS C18 H19 SING N N 61 
A1IQS C19 H20 SING N N 62 
A1IQS C23 H25 SING N N 63 
A1IQS C23 H27 SING N N 64 
A1IQS C23 H26 SING N N 65 
A1IQS C3  H3  SING N N 66 
A1IQS C9  H1  SING N N 67 
A1IQS N5  H13 SING N N 68 
A1IQS N5  H14 SING N N 69 
A1IQS N6  H17 SING N N 70 
A1IQS O2  H7  SING N N 71 
A1IQS O3  H10 SING N N 72 
# 
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 
A1IQS InChI            InChI                1.06  "InChI=1S/C25H31N7O5/c1-25(37)9-15(33)11-31(22(34)17(26)8-14-10-27-18-7-5-4-6-16(14)18)12-19(25)32-13-28-21-20(32)23(35)30(3)24(36)29(21)2/h4-7,10,13,15,17,19,27,33,37H,8-9,11-12,26H2,1-3H3/t15?,17?,19?,25-/m0/s1" 
A1IQS InChIKey         InChI                1.06  DDNGVXBWJTUXAH-YNQYGCNBSA-N                                                                                                                                                                                           
A1IQS SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(C)c2ncn([C@H]3CN(C[C@H](O)C[C@]3(C)O)C(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2C1=O"                                                                                                                               
A1IQS SMILES           CACTVS               3.385 "CN1C(=O)N(C)c2ncn([CH]3CN(C[CH](O)C[C]3(C)O)C(=O)[CH](N)Cc4c[nH]c5ccccc45)c2C1=O"                                                                                                                                    
A1IQS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]1(C[C@H](CN(C[C@@H]1n2cnc3c2C(=O)N(C(=O)N3C)C)C(=O)[C@H](Cc4c[nH]c5c4cccc5)N)O)O"                                                                                                                              
A1IQS SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CC(CN(CC1n2cnc3c2C(=O)N(C(=O)N3C)C)C(=O)C(Cc4c[nH]c5c4cccc5)N)O)O"                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IQS 
_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        "7-[(3~{S},4~{S},6~{R})-1-[(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)propanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IQS "Create component" 2024-10-02 PDBE 
A1IQS "Initial release"  2024-11-20 RCSB 
# 
