data_A1INM
# 
_chem_comp.id                                    A1INM 
_chem_comp.name                                  "3-cyclohexyl-17,18-dimethoxy-11,15-dioxa-1,18lambda4-dithia-5-aza-17lambda4-polonapentacyclo[15.4.0.04,9.013,18.018,23]henicosane-2,12-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H40 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-11 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        540.651 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1INM 
_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        9GPM 
_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 
A1INM C4  C1  C 0 1 Y N N N N N -5.725  -18.093 -19.571 -1.377 1.201  -0.274 C4  A1INM 1  
A1INM C14 C2  C 0 1 N N N N N N -10.603 -15.356 -18.427 3.672  -2.722 0.859  C14 A1INM 2  
A1INM C5  C3  C 0 1 Y N N N N N -5.983  -19.317 -18.977 -0.876 1.573  0.960  C5  A1INM 3  
A1INM C6  C4  C 0 1 Y N N N N N -6.035  -19.419 -17.589 0.332  2.250  1.044  C6  A1INM 4  
A1INM C11 C5  C 0 1 Y N N N N N -9.538  -17.401 -16.428 4.369  -0.012 0.104  C11 A1INM 5  
A1INM C7  C6  C 0 1 N N N N N N -6.749  -21.667 -17.652 0.055  2.253  3.407  C7  A1INM 6  
A1INM C8  C7  C 0 1 Y N N N N N -5.905  -18.301 -16.790 1.032  2.563  -0.115 C8  A1INM 7  
A1INM C9  C8  C 0 1 N N N N N N -6.999  -17.960 -14.571 3.230  2.523  0.773  C9  A1INM 8  
A1INM C10 C9  C 0 1 N N N N N N -8.248  -18.768 -14.762 4.558  2.494  0.014  C10 A1INM 9  
A1INM C12 C10 C 0 1 Y N N N N N -10.154 -17.705 -17.612 5.253  -1.030 -0.023 C12 A1INM 10 
A1INM C13 C11 C 0 1 N N N N N N -10.932 -16.841 -18.552 4.949  -2.503 0.045  C13 A1INM 11 
A1INM N1  N1  N 0 1 Y N N N N N -9.036  -18.556 -15.965 5.082  1.128  -0.031 N1  A1INM 12 
A1INM N2  N2  N 0 1 Y N N N N N -9.964  -19.036 -17.838 6.453  -0.468 -0.217 N2  A1INM 13 
A1INM C3  C12 C 0 1 Y N N N N N -5.552  -16.967 -18.765 -0.714 1.554  -1.430 C3  A1INM 14 
A1INM N3  N3  N 0 1 Y N N N N N -9.279  -19.567 -16.841 6.319  0.811  -0.214 N3  A1INM 15 
A1INM C1  C13 C 0 1 N N N N N N -5.215  -14.773 -17.020 0.544  2.204  -3.732 C1  A1INM 16 
A1INM O1  O1  O 0 1 N N N N N N -5.496  -16.050 -16.504 1.154  2.574  -2.494 O1  A1INM 17 
A1INM C2  C14 C 0 1 Y N N N N N -5.658  -17.075 -17.378 0.495  2.232  -1.355 C2  A1INM 18 
A1INM O2  O2  O 0 1 N N N N N N -6.264  -20.557 -16.901 0.829  2.607  2.259  O2  A1INM 19 
A1INM O3  O3  O 0 1 N N N N N N -5.940  -18.486 -15.413 2.240  3.182  -0.025 O3  A1INM 20 
A1INM C15 C15 C 0 1 N N N N N N -9.185  -14.978 -18.786 2.481  -2.891 -0.088 C15 A1INM 21 
A1INM O4  O4  O 0 1 N N N N N N -8.703  -15.694 -19.960 1.242  -2.716 0.652  O4  A1INM 22 
A1INM C16 C16 C 0 1 N N N N N N -9.089  -15.134 -21.113 0.116  -3.159 0.082  C16 A1INM 23 
A1INM O5  O5  O 0 1 N N N N N N -9.782  -14.157 -21.201 0.165  -3.697 -0.998 O5  A1INM 24 
A1INM C17 C17 C 0 1 N N S N N N -8.501  -15.880 -22.315 -1.216 -2.995 0.773  C17 A1INM 25 
A1INM C18 C18 C 0 1 N N N N N N -9.595  -16.224 -23.320 -1.918 -4.350 0.847  C18 A1INM 26 
A1INM C19 C19 C 0 1 N N N N N N -10.434 -17.376 -22.879 -2.280 -4.817 -0.565 C19 A1INM 27 
A1INM C20 C20 C 0 1 N N N N N N -9.580  -18.585 -22.556 -3.234 -3.804 -1.202 C20 A1INM 28 
A1INM C21 C21 C 0 1 N N N N N N -8.489  -18.262 -21.538 -2.550 -2.438 -1.312 C21 A1INM 29 
A1INM N4  N4  N 0 1 N N N N N N -7.703  -17.058 -21.927 -2.046 -2.054 0.015  N4  A1INM 30 
A1INM C22 C22 C 0 1 N N N N N N -6.390  -16.872 -21.663 -2.359 -0.863 0.542  C22 A1INM 31 
A1INM O6  O6  O 0 1 N N N N N N -5.859  -15.760 -21.738 -2.433 -0.750 1.747  O6  A1INM 32 
A1INM C23 C23 C 0 1 N N S N N N -5.571  -18.016 -21.095 -2.620 0.341  -0.329 C23 A1INM 33 
A1INM C24 C24 C 0 1 N N N N N N -4.075  -17.815 -21.446 -3.821 1.123  0.207  C24 A1INM 34 
A1INM C25 C25 C 0 1 N N N N N N -3.839  -18.009 -22.951 -5.058 0.222  0.207  C25 A1INM 35 
A1INM C26 C26 C 0 1 N N N N N N -2.366  -17.817 -23.266 -6.258 1.005  0.743  C26 A1INM 36 
A1INM C27 C27 C 0 1 N N N N N N -1.478  -18.831 -22.567 -6.513 2.222  -0.148 C27 A1INM 37 
A1INM C28 C28 C 0 1 N N N N N N -1.706  -18.740 -21.080 -5.277 3.122  -0.147 C28 A1INM 38 
A1INM C29 C29 C 0 1 N N N N N N -3.189  -18.806 -20.688 -4.076 2.340  -0.684 C29 A1INM 39 
A1INM H17 H1  H 0 1 N N N N N N -10.782 -15.055 -17.384 3.780  -3.618 1.469  H17 A1INM 40 
A1INM H16 H2  H 0 1 N N N N N N -11.282 -14.800 -19.091 3.501  -1.861 1.505  H16 A1INM 41 
A1INM H5  H3  H 0 1 N N N N N N -6.144  -20.192 -19.590 -1.426 1.336  1.859  H5  A1INM 42 
A1INM H13 H4  H 0 1 N N N N N N -9.470  -16.429 -15.961 3.307  -0.095 0.278  H13 A1INM 43 
A1INM H7  H5  H 0 1 N N N N N N -6.895  -22.528 -16.983 -0.926 2.723  3.342  H7  A1INM 44 
A1INM H8  H6  H 0 1 N N N N N N -7.708  -21.401 -18.121 -0.062 1.170  3.446  H8  A1INM 45 
A1INM H6  H7  H 0 1 N N N N N N -6.019  -21.929 -18.432 0.564  2.596  4.308  H6  A1INM 46 
A1INM H9  H8  H 0 1 N N N N N N -6.688  -18.012 -13.517 2.909  1.503  0.983  H9  A1INM 47 
A1INM H10 H9  H 0 1 N N N N N N -7.196  -16.913 -14.844 3.360  3.064  1.711  H10 A1INM 48 
A1INM H12 H10 H 0 1 N N N N N N -8.904  -18.559 -13.904 4.401  2.854  -1.002 H12 A1INM 49 
A1INM H11 H11 H 0 1 N N N N N N -7.954  -19.828 -14.750 5.277  3.138  0.519  H11 A1INM 50 
A1INM H15 H12 H 0 1 N N N N N N -12.004 -16.979 -18.346 5.778  -3.024 0.522  H15 A1INM 51 
A1INM H14 H13 H 0 1 N N N N N N -10.713 -17.161 -19.581 4.807  -2.891 -0.964 H14 A1INM 52 
A1INM H4  H14 H 0 1 N N N N N N -5.336  -16.010 -19.216 -1.134 1.304  -2.393 H4  A1INM 53 
A1INM H2  H15 H 0 1 N N N N N N -5.113  -14.057 -16.192 1.172  2.536  -4.560 H2  A1INM 54 
A1INM H3  H16 H 0 1 N N N N N N -4.277  -14.808 -17.593 0.433  1.121  -3.773 H3  A1INM 55 
A1INM H1  H17 H 0 1 N N N N N N -6.036  -14.455 -17.680 -0.436 2.674  -3.809 H1  A1INM 56 
A1INM H19 H18 H 0 1 N N N N N N -8.530  -15.213 -17.934 2.539  -2.145 -0.881 H19 A1INM 57 
A1INM H18 H19 H 0 1 N N N N N N -9.148  -13.898 -18.990 2.504  -3.888 -0.526 H18 A1INM 58 
A1INM H20 H20 H 0 1 N N N N N N -7.821  -15.177 -22.818 -1.053 -2.608 1.778  H20 A1INM 59 
A1INM H22 H21 H 0 1 N N N N N N -9.124  -16.478 -24.281 -1.252 -5.078 1.310  H22 A1INM 60 
A1INM H21 H22 H 0 1 N N N N N N -10.243 -15.345 -23.450 -2.826 -4.257 1.442  H21 A1INM 61 
A1INM H23 H23 H 0 1 N N N N N N -10.999 -17.085 -21.981 -1.374 -4.892 -1.167 H23 A1INM 62 
A1INM H24 H24 H 0 1 N N N N N N -11.136 -17.638 -23.685 -2.765 -5.791 -0.513 H24 A1INM 63 
A1INM H25 H25 H 0 1 N N N N N N -10.225 -19.376 -22.146 -3.516 -4.149 -2.197 H25 A1INM 64 
A1INM H26 H26 H 0 1 N N N N N N -9.106  -18.942 -23.482 -4.128 -3.713 -0.585 H26 A1INM 65 
A1INM H27 H27 H 0 1 N N N N N N -8.958  -18.079 -20.560 -1.719 -2.501 -2.014 H27 A1INM 66 
A1INM H28 H28 H 0 1 N N N N N N -7.807  -19.122 -21.463 -3.269 -1.697 -1.661 H28 A1INM 67 
A1INM H29 H29 H 0 1 N N N N N N -5.915  -18.962 -21.538 -2.809 0.024  -1.355 H29 A1INM 68 
A1INM H30 H30 H 0 1 N N N N N N -3.783  -16.791 -21.169 -3.613 1.455  1.225  H30 A1INM 69 
A1INM H32 H31 H 0 1 N N N N N N -4.432  -17.272 -23.512 -5.266 -0.109 -0.810 H32 A1INM 70 
A1INM H31 H32 H 0 1 N N N N N N -4.146  -19.025 -23.241 -4.876 -0.645 0.842  H31 A1INM 71 
A1INM H33 H33 H 0 1 N N N N N N -2.223  -17.915 -24.352 -7.140 0.363  0.743  H33 A1INM 72 
A1INM H34 H34 H 0 1 N N N N N N -2.067  -16.808 -22.946 -6.051 1.337  1.761  H34 A1INM 73 
A1INM H35 H35 H 0 1 N N N N N N -1.728  -19.843 -22.917 -6.721 1.890  -1.165 H35 A1INM 74 
A1INM H36 H36 H 0 1 N N N N N N -0.423  -18.615 -22.792 -7.369 2.779  0.234  H36 A1INM 75 
A1INM H37 H37 H 0 1 N N N N N N -1.179  -19.574 -20.594 -5.458 3.990  -0.782 H37 A1INM 76 
A1INM H38 H38 H 0 1 N N N N N N -1.292  -17.786 -20.721 -5.069 3.454  0.870  H38 A1INM 77 
A1INM H40 H39 H 0 1 N N N N N N -3.273  -18.593 -19.612 -3.195 2.982  -0.684 H40 A1INM 78 
A1INM H39 H40 H 0 1 N N N N N N -3.556  -19.823 -20.890 -4.284 2.009  -1.701 H39 A1INM 79 
# 
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 
A1INM C18 C19 SING N N 1  
A1INM C18 C17 SING N N 2  
A1INM C26 C25 SING N N 3  
A1INM C26 C27 SING N N 4  
A1INM C25 C24 SING N N 5  
A1INM C19 C20 SING N N 6  
A1INM C27 C28 SING N N 7  
A1INM C20 C21 SING N N 8  
A1INM C17 N4  SING N N 9  
A1INM C17 C16 SING N N 10 
A1INM N4  C22 SING N N 11 
A1INM N4  C21 SING N N 12 
A1INM O6  C22 DOUB N N 13 
A1INM C22 C23 SING N N 14 
A1INM C24 C23 SING N N 15 
A1INM C24 C29 SING N N 16 
A1INM O5  C16 DOUB N N 17 
A1INM C16 O4  SING N N 18 
A1INM C23 C4  SING N N 19 
A1INM C28 C29 SING N N 20 
A1INM O4  C15 SING N N 21 
A1INM C4  C5  DOUB Y N 22 
A1INM C4  C3  SING Y N 23 
A1INM C5  C6  SING Y N 24 
A1INM C15 C14 SING N N 25 
A1INM C3  C2  DOUB Y N 26 
A1INM C13 C14 SING N N 27 
A1INM C13 C12 SING N N 28 
A1INM N2  C12 SING Y N 29 
A1INM N2  N3  DOUB Y N 30 
A1INM C7  O2  SING N N 31 
A1INM C12 C11 DOUB Y N 32 
A1INM C6  O2  SING N N 33 
A1INM C6  C8  DOUB Y N 34 
A1INM C2  C8  SING Y N 35 
A1INM C2  O1  SING N N 36 
A1INM C1  O1  SING N N 37 
A1INM N3  N1  SING Y N 38 
A1INM C8  O3  SING N N 39 
A1INM C11 N1  SING Y N 40 
A1INM N1  C10 SING N N 41 
A1INM O3  C9  SING N N 42 
A1INM C10 C9  SING N N 43 
A1INM C14 H17 SING N N 44 
A1INM C14 H16 SING N N 45 
A1INM C5  H5  SING N N 46 
A1INM C11 H13 SING N N 47 
A1INM C7  H7  SING N N 48 
A1INM C7  H8  SING N N 49 
A1INM C7  H6  SING N N 50 
A1INM C9  H9  SING N N 51 
A1INM C9  H10 SING N N 52 
A1INM C10 H12 SING N N 53 
A1INM C10 H11 SING N N 54 
A1INM C13 H15 SING N N 55 
A1INM C13 H14 SING N N 56 
A1INM C3  H4  SING N N 57 
A1INM C1  H2  SING N N 58 
A1INM C1  H3  SING N N 59 
A1INM C1  H1  SING N N 60 
A1INM C15 H19 SING N N 61 
A1INM C15 H18 SING N N 62 
A1INM C17 H20 SING N N 63 
A1INM C18 H22 SING N N 64 
A1INM C18 H21 SING N N 65 
A1INM C19 H23 SING N N 66 
A1INM C19 H24 SING N N 67 
A1INM C20 H25 SING N N 68 
A1INM C20 H26 SING N N 69 
A1INM C21 H27 SING N N 70 
A1INM C21 H28 SING N N 71 
A1INM C23 H29 SING N N 72 
A1INM C24 H30 SING N N 73 
A1INM C25 H32 SING N N 74 
A1INM C25 H31 SING N N 75 
A1INM C26 H33 SING N N 76 
A1INM C26 H34 SING N N 77 
A1INM C27 H35 SING N N 78 
A1INM C27 H36 SING N N 79 
A1INM C28 H37 SING N N 80 
A1INM C28 H38 SING N N 81 
A1INM C29 H40 SING N N 82 
A1INM C29 H39 SING N N 83 
# 
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 
A1INM InChI            InChI                1.06  "InChI=1S/C29H40N4O6/c1-36-24-17-21-18-25(37-2)27(24)38-16-14-32-19-22(30-31-32)11-8-15-39-29(35)23-12-6-7-13-33(23)28(34)26(21)20-9-4-3-5-10-20/h17-20,23,26H,3-16H2,1-2H3/t23-,26-/m0/s1" 
A1INM InChIKey         InChI                1.06  BBGGAOVMTSBXIS-OZXSUGGESA-N                                                                                                                                                                 
A1INM SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OCCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3"                                                                                                                      
A1INM SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCCn3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3"                                                                                                                         
A1INM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCCn3cc(nn3)CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)OC"                                                                                                                      
A1INM SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCCn3cc(nn3)CCCOC(=O)C4CCCCN4C(=O)C2C5CCCCC5)OC"                                                                                                                               
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1INM "Create component" 2024-09-11 PDBE 
A1INM "Initial release"  2025-01-15 RCSB 
# 
