data_A1IN5
# 
_chem_comp.id                                    A1IN5 
_chem_comp.name                                  "(2~{S},9~{S},14~{E})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),14,18,21-tetraene-3,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H37 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-12 
_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                        471.586 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IN5 
_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        9GQ7 
_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 
A1IN5 C4  C1  C 0 1 Y N N N N N 5.319  -13.682 18.088 5.319  -13.682 18.088 C4  A1IN5 1  
A1IN5 C14 C2  C 0 1 N N N N N N 9.409  -14.912 19.706 9.409  -14.912 19.706 C14 A1IN5 2  
A1IN5 C5  C3  C 0 1 Y N N N N N 4.511  -14.665 17.531 4.511  -14.665 17.531 C5  A1IN5 3  
A1IN5 C6  C4  C 0 1 Y N N N N N 4.607  -14.978 16.190 4.607  -14.978 16.190 C6  A1IN5 4  
A1IN5 C11 C5  C 0 1 N N N N N N 8.407  -15.769 15.226 8.407  -15.769 15.226 C11 A1IN5 5  
A1IN5 C7  C6  C 0 1 N N N N N N 3.791  -17.232 16.082 3.791  -17.232 16.082 C7  A1IN5 6  
A1IN5 C8  C7  C 0 1 Y N N N N N 5.428  -14.241 15.360 5.428  -14.241 15.360 C8  A1IN5 7  
A1IN5 C9  C8  C 0 1 N N N N N N 6.559  -15.416 13.553 6.559  -15.416 13.553 C9  A1IN5 8  
A1IN5 C10 C9  C 0 1 N N N N N N 7.234  -16.134 14.699 7.234  -16.134 14.699 C10 A1IN5 9  
A1IN5 C12 C10 C 0 1 N N N N N N 9.132  -16.238 16.422 9.132  -16.238 16.422 C12 A1IN5 10 
A1IN5 C13 C11 C 0 1 N N N N N N 9.677  -15.088 17.277 9.677  -15.088 17.277 C13 A1IN5 11 
A1IN5 N1  N1  N 0 1 N N N N N N 7.069  -14.726 20.298 7.069  -14.726 20.298 N1  A1IN5 12 
A1IN5 C3  C12 C 0 1 Y N N N N N 6.177  -12.960 17.271 6.177  -12.960 17.271 C3  A1IN5 13 
A1IN5 C1  C13 C 0 1 N N N N N N 7.833  -11.511 15.381 7.833  -11.511 15.381 C1  A1IN5 14 
A1IN5 O1  O1  O 0 1 N N N N N N 7.049  -12.641 14.994 7.049  -12.641 14.994 O1  A1IN5 15 
A1IN5 C2  C14 C 0 1 Y N N N N N 6.210  -13.223 15.906 6.210  -13.223 15.906 C2  A1IN5 16 
A1IN5 O2  O2  O 0 1 N N N N N N 3.854  -15.912 15.556 3.854  -15.912 15.556 O2  A1IN5 17 
A1IN5 O3  O3  O 0 1 N N N N N N 5.501  -14.551 14.014 5.501  -14.551 14.014 O3  A1IN5 18 
A1IN5 O4  O4  O 0 1 N N N N N N 8.845  -14.947 18.480 8.845  -14.947 18.480 O4  A1IN5 19 
A1IN5 O5  O5  O 0 1 N N N N N N 10.574 -14.953 19.941 10.574 -14.953 19.941 O5  A1IN5 20 
A1IN5 C15 C15 C 0 1 N N S N N N 8.428  -14.750 20.844 8.428  -14.750 20.844 C15 A1IN5 21 
A1IN5 C16 C16 C 0 1 N N N N N N 8.624  -15.895 21.844 8.624  -15.895 21.844 C16 A1IN5 22 
A1IN5 C17 C17 C 0 1 N N N N N N 8.070  -17.197 21.270 8.070  -17.197 21.270 C17 A1IN5 23 
A1IN5 C18 C18 C 0 1 N N N N N N 6.620  -17.068 20.939 6.620  -17.068 20.939 C18 A1IN5 24 
A1IN5 C19 C19 C 0 1 N N N N N N 6.423  -15.996 19.901 6.423  -15.996 19.901 C19 A1IN5 25 
A1IN5 C20 C20 C 0 1 N N N N N N 6.570  -13.484 20.083 6.570  -13.484 20.083 C20 A1IN5 26 
A1IN5 O6  O6  O 0 1 N N N N N N 7.261  -12.471 20.198 7.261  -12.471 20.198 O6  A1IN5 27 
A1IN5 C21 C21 C 0 1 N N S N N N 5.178  -13.372 19.557 5.178  -13.372 19.557 C21 A1IN5 28 
A1IN5 C22 C22 C 0 1 N N N N N N 4.538  -12.014 19.902 4.538  -12.014 19.902 C22 A1IN5 29 
A1IN5 C23 C23 C 0 1 N N N N N N 3.286  -11.780 19.043 3.286  -11.780 19.043 C23 A1IN5 30 
A1IN5 C24 C24 C 0 1 N N N N N N 2.551  -10.514 19.365 2.551  -10.514 19.365 C24 A1IN5 31 
A1IN5 C25 C25 C 0 1 N N N N N N 2.244  -10.397 20.854 2.244  -10.397 20.854 C25 A1IN5 32 
A1IN5 C26 C26 C 0 1 N N N N N N 3.455  -10.615 21.715 3.455  -10.615 21.715 C26 A1IN5 33 
A1IN5 C27 C27 C 0 1 N N N N N N 4.169  -11.944 21.376 4.169  -11.944 21.376 C27 A1IN5 34 
A1IN5 H5  H1  H 0 1 N N N N N N 3.801  -15.189 18.153 3.801  -15.189 18.153 H5  A1IN5 35 
A1IN5 H12 H2  H 0 1 N N N N N N 8.916  -14.990 14.677 8.916  -14.990 14.677 H12 A1IN5 36 
A1IN5 H7  H3  H 0 1 N N N N N N 3.140  -17.850 15.446 3.140  -17.850 15.446 H7  A1IN5 37 
A1IN5 H8  H4  H 0 1 N N N N N N 4.801  -17.666 16.104 4.801  -17.666 16.104 H8  A1IN5 38 
A1IN5 H6  H5  H 0 1 N N N N N N 3.383  -17.201 17.103 3.383  -17.201 17.103 H6  A1IN5 39 
A1IN5 H9  H6  H 0 1 N N N N N N 6.135  -16.162 12.865 6.135  -16.162 12.865 H9  A1IN5 40 
A1IN5 H10 H7  H 0 1 N N N N N N 7.308  -14.811 13.021 7.308  -14.811 13.021 H10 A1IN5 41 
A1IN5 H11 H8  H 0 1 N N N N N N 6.737  -16.996 15.119 6.737  -16.996 15.119 H11 A1IN5 42 
A1IN5 H13 H9  H 0 1 N N N N N N 8.445  -16.838 17.037 8.444  -16.837 17.037 H13 A1IN5 43 
A1IN5 H14 H10 H 0 1 N N N N N N 9.976  -16.865 16.098 9.976  -16.865 16.098 H14 A1IN5 44 
A1IN5 H15 H11 H 0 1 N N N N N N 10.714 -15.307 17.570 10.714 -15.307 17.570 H15 A1IN5 45 
A1IN5 H16 H12 H 0 1 N N N N N N 9.649  -14.153 16.698 9.649  -14.153 16.698 H16 A1IN5 46 
A1IN5 H4  H13 H 0 1 N N N N N N 6.816  -12.198 17.693 6.816  -12.198 17.693 H4  A1IN5 47 
A1IN5 H2  H14 H 0 1 N N N N N N 8.443  -11.178 14.528 8.443  -11.178 14.528 H2  A1IN5 48 
A1IN5 H3  H15 H 0 1 N N N N N N 7.168  -10.694 15.697 7.168  -10.694 15.697 H3  A1IN5 49 
A1IN5 H1  H16 H 0 1 N N N N N N 8.492  -11.791 16.216 8.492  -11.791 16.216 H1  A1IN5 50 
A1IN5 H17 H17 H 0 1 N N N N N N 8.633  -13.799 21.357 8.633  -13.799 21.357 H17 A1IN5 51 
A1IN5 H18 H18 H 0 1 N N N N N N 9.697  -16.017 22.051 9.697  -16.017 22.051 H18 A1IN5 52 
A1IN5 H19 H19 H 0 1 N N N N N N 8.095  -15.656 22.778 8.095  -15.656 22.778 H19 A1IN5 53 
A1IN5 H21 H20 H 0 1 N N N N N N 8.199  -17.999 22.011 8.199  -17.999 22.011 H21 A1IN5 54 
A1IN5 H20 H21 H 0 1 N N N N N N 8.626  -17.451 20.355 8.626  -17.451 20.355 H20 A1IN5 55 
A1IN5 H23 H22 H 0 1 N N N N N N 6.061  -16.802 21.848 6.061  -16.802 21.848 H23 A1IN5 56 
A1IN5 H22 H23 H 0 1 N N N N N N 6.249  -18.027 20.548 6.249  -18.027 20.548 H22 A1IN5 57 
A1IN5 H25 H24 H 0 1 N N N N N N 5.345  -15.822 19.769 5.345  -15.822 19.768 H25 A1IN5 58 
A1IN5 H24 H25 H 0 1 N N N N N N 6.859  -16.336 18.950 6.859  -16.336 18.950 H24 A1IN5 59 
A1IN5 H26 H26 H 0 1 N N N N N N 4.566  -14.161 20.019 4.566  -14.161 20.019 H26 A1IN5 60 
A1IN5 H27 H27 H 0 1 N N N N N N 5.266  -11.219 19.682 5.266  -11.219 19.682 H27 A1IN5 61 
A1IN5 H29 H28 H 0 1 N N N N N N 2.600  -12.626 19.195 2.600  -12.626 19.195 H29 A1IN5 62 
A1IN5 H28 H29 H 0 1 N N N N N N 3.593  -11.742 17.987 3.593  -11.742 17.987 H28 A1IN5 63 
A1IN5 H30 H30 H 0 1 N N N N N N 3.170  -9.657  19.061 3.170  -9.657  19.061 H30 A1IN5 64 
A1IN5 H31 H31 H 0 1 N N N N N N 1.604  -10.500 18.805 1.605  -10.500 18.805 H31 A1IN5 65 
A1IN5 H32 H32 H 0 1 N N N N N N 1.847  -9.391  21.053 1.847  -9.391  21.053 H32 A1IN5 66 
A1IN5 H33 H33 H 0 1 N N N N N N 1.485  -11.149 21.117 1.485  -11.149 21.117 H33 A1IN5 67 
A1IN5 H34 H34 H 0 1 N N N N N N 4.158  -9.783  21.558 4.158  -9.783  21.558 H34 A1IN5 68 
A1IN5 H35 H35 H 0 1 N N N N N N 3.143  -10.637 22.770 3.143  -10.637 22.770 H35 A1IN5 69 
A1IN5 H37 H36 H 0 1 N N N N N N 3.499  -12.782 21.618 3.499  -12.782 21.618 H37 A1IN5 70 
A1IN5 H36 H37 H 0 1 N N N N N N 5.086  -12.022 21.979 5.086  -12.022 21.979 H36 A1IN5 71 
# 
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 
A1IN5 C9  O3  SING N N 1  
A1IN5 C9  C10 SING N N 2  
A1IN5 O3  C8  SING N N 3  
A1IN5 C10 C11 DOUB N E 4  
A1IN5 O1  C1  SING N N 5  
A1IN5 O1  C2  SING N N 6  
A1IN5 C11 C12 SING N N 7  
A1IN5 C8  C2  DOUB Y N 8  
A1IN5 C8  C6  SING Y N 9  
A1IN5 O2  C7  SING N N 10 
A1IN5 O2  C6  SING N N 11 
A1IN5 C2  C3  SING Y N 12 
A1IN5 C6  C5  DOUB Y N 13 
A1IN5 C12 C13 SING N N 14 
A1IN5 C3  C4  DOUB Y N 15 
A1IN5 C13 O4  SING N N 16 
A1IN5 C5  C4  SING Y N 17 
A1IN5 C4  C21 SING N N 18 
A1IN5 O4  C14 SING N N 19 
A1IN5 C23 C24 SING N N 20 
A1IN5 C23 C22 SING N N 21 
A1IN5 C24 C25 SING N N 22 
A1IN5 C21 C22 SING N N 23 
A1IN5 C21 C20 SING N N 24 
A1IN5 C14 O5  DOUB N N 25 
A1IN5 C14 C15 SING N N 26 
A1IN5 C19 N1  SING N N 27 
A1IN5 C19 C18 SING N N 28 
A1IN5 C22 C27 SING N N 29 
A1IN5 C20 O6  DOUB N N 30 
A1IN5 C20 N1  SING N N 31 
A1IN5 N1  C15 SING N N 32 
A1IN5 C15 C16 SING N N 33 
A1IN5 C25 C26 SING N N 34 
A1IN5 C18 C17 SING N N 35 
A1IN5 C17 C16 SING N N 36 
A1IN5 C27 C26 SING N N 37 
A1IN5 C5  H5  SING N N 38 
A1IN5 C11 H12 SING N N 39 
A1IN5 C7  H7  SING N N 40 
A1IN5 C7  H8  SING N N 41 
A1IN5 C7  H6  SING N N 42 
A1IN5 C9  H9  SING N N 43 
A1IN5 C9  H10 SING N N 44 
A1IN5 C10 H11 SING N N 45 
A1IN5 C12 H13 SING N N 46 
A1IN5 C12 H14 SING N N 47 
A1IN5 C13 H15 SING N N 48 
A1IN5 C13 H16 SING N N 49 
A1IN5 C3  H4  SING N N 50 
A1IN5 C1  H2  SING N N 51 
A1IN5 C1  H3  SING N N 52 
A1IN5 C1  H1  SING N N 53 
A1IN5 C15 H17 SING N N 54 
A1IN5 C16 H18 SING N N 55 
A1IN5 C16 H19 SING N N 56 
A1IN5 C17 H21 SING N N 57 
A1IN5 C17 H20 SING N N 58 
A1IN5 C18 H23 SING N N 59 
A1IN5 C18 H22 SING N N 60 
A1IN5 C19 H25 SING N N 61 
A1IN5 C19 H24 SING N N 62 
A1IN5 C21 H26 SING N N 63 
A1IN5 C22 H27 SING N N 64 
A1IN5 C23 H29 SING N N 65 
A1IN5 C23 H28 SING N N 66 
A1IN5 C24 H30 SING N N 67 
A1IN5 C24 H31 SING N N 68 
A1IN5 C25 H32 SING N N 69 
A1IN5 C25 H33 SING N N 70 
A1IN5 C26 H34 SING N N 71 
A1IN5 C26 H35 SING N N 72 
A1IN5 C27 H37 SING N N 73 
A1IN5 C27 H36 SING N N 74 
# 
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 
A1IN5 InChI            InChI                1.06  "InChI=1S/C27H37NO6/c1-31-22-17-20-18-23(32-2)25(22)33-15-9-4-10-16-34-27(30)21-13-7-8-14-28(21)26(29)24(20)19-11-5-3-6-12-19/h4,9,17-19,21,24H,3,5-8,10-16H2,1-2H3/b9-4+/t21-,24-/m0/s1" 
A1IN5 InChIKey         InChI                1.06  LGIBIJZRDLLUMG-FLLOMAORSA-N                                                                                                                                                               
A1IN5 SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OC\C=C\CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4"                                                                                                                          
A1IN5 SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCC=CCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4"                                                                                                                               
A1IN5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OC/C=C/CCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC"                                                                                                                          
A1IN5 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCC=CCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC"                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IN5 
_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},9~{S},14~{E})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),14,18,21-tetraene-3,10-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 
A1IN5 "Create component" 2024-09-12 PDBE 
A1IN5 "Initial release"  2025-01-15 RCSB 
# 
