data_A1IN6
# 
_chem_comp.id                                    A1IN6 
_chem_comp.name                                  "(2~{S},9~{S})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-triene-3,10-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H41 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                        487.628 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IN6 
_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        9GQ8 
_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 
A1IN6 CAM C1  C 0 1 N N N N N N 3.672  -11.791 19.256 -1.697 -3.364 0.565  CAM A1IN6 1  
A1IN6 CAN C2  C 0 1 N N N N N N 2.877  -10.628 19.650 -2.464 -4.517 -0.087 CAN A1IN6 2  
A1IN6 CAO C3  C 0 1 N N N N N N 2.552  -10.446 21.199 -3.967 -4.252 0.016  CAO A1IN6 3  
A1IN6 CAP C4  C 0 1 N N N N N N 3.781  -10.681 22.047 -4.305 -2.944 -0.703 CAP A1IN6 4  
A1IN6 CAQ C5  C 0 1 N N N N N N 4.488  -12.010 21.703 -3.539 -1.792 -0.051 CAQ A1IN6 5  
A1IN6 CAL C6  C 0 1 N N N N N N 4.882  -11.996 20.136 -2.035 -2.056 -0.154 CAL A1IN6 6  
A1IN6 CAG C7  C 0 1 N N S N N N 5.588  -13.378 19.755 -1.269 -0.904 0.498  CAG A1IN6 7  
A1IN6 CAH C8  C 0 1 N N N N N N 6.860  -13.461 20.298 -1.494 0.368  -0.279 CAH A1IN6 8  
A1IN6 OAK O1  O 0 1 N N N N N N 7.545  -12.430 20.445 -0.814 0.578  -1.261 OAK A1IN6 9  
A1IN6 N   N1  N 0 1 N N N N N N 7.392  -14.663 20.570 -2.416 1.275  0.072  N   A1IN6 10 
A1IN6 CAV C9  C 0 1 N N N N N N 6.692  -16.000 20.252 -3.451 0.949  1.060  CAV A1IN6 11 
A1IN6 CAU C10 C 0 1 N N N N N N 7.046  -17.076 21.210 -4.833 1.275  0.512  CAU A1IN6 12 
A1IN6 CAT C11 C 0 1 N N N N N N 8.632  -17.135 21.322 -4.864 2.590  -0.250 CAT A1IN6 13 
A1IN6 CB  C12 C 0 1 N N N N N N 9.088  -15.878 22.047 -3.597 3.412  -0.030 CB  A1IN6 14 
A1IN6 CA  C13 C 0 1 N N S N N N 8.846  -14.696 21.037 -2.394 2.606  -0.542 CA  A1IN6 15 
A1IN6 C   C14 C 0 1 N N N N N N 9.663  -14.883 19.917 -1.116 3.309  -0.161 C   A1IN6 16 
A1IN6 O   O2  O 0 1 N N N N N N 10.881 -15.011 20.046 -1.096 4.047  0.796  O   A1IN6 17 
A1IN6 OAY O3  O 0 1 N N N N N N 9.046  -15.061 18.721 -0.001 3.115  -0.880 OAY A1IN6 18 
A1IN6 CAZ C15 C 0 1 N N N N N N 10.065 -15.336 17.735 1.211  3.777  -0.431 CAZ A1IN6 19 
A1IN6 CBA C16 C 0 1 N N N N N N 9.567  -15.456 16.414 2.292  2.732  -0.145 CBA A1IN6 20 
A1IN6 CBB C17 C 0 1 N N N N N N 8.761  -16.732 16.215 3.532  3.025  -0.990 CBB A1IN6 21 
A1IN6 CBC C18 C 0 1 N N N N N N 8.475  -16.702 14.702 4.603  1.965  -0.718 CBC A1IN6 22 
A1IN6 CBE C19 C 0 1 N N N N N N 6.980  -16.624 14.387 3.935  0.607  -0.513 CBE A1IN6 23 
A1IN6 CBD C20 C 0 1 N N N N N N 6.646  -15.336 13.546 4.993  -0.463 -0.229 CBD A1IN6 24 
A1IN6 OAI O4  O 0 1 N N N N N N 5.645  -14.549 14.227 4.318  -1.648 0.227  OAI A1IN6 25 
A1IN6 CAC C21 C 0 1 Y N N N N N 5.685  -14.252 15.569 2.963  -1.531 0.319  CAC A1IN6 26 
A1IN6 CAB C22 C 0 1 Y N N N N N 4.873  -14.963 16.389 2.374  -1.115 1.508  CAB A1IN6 27 
A1IN6 OBH O5  O 0 1 N N N N N N 4.213  -15.871 15.699 3.143  -0.880 2.604  OBH A1IN6 28 
A1IN6 CBI C23 C 0 1 N N N N N N 3.077  -16.507 16.275 2.470  -0.455 3.791  CBI A1IN6 29 
A1IN6 CAA C24 C 0 1 Y N N N N N 4.849  -14.726 17.773 0.999  -0.939 1.573  CAA A1IN6 30 
A1IN6 CAF C25 C 0 1 Y N N N N N 5.632  -13.681 18.315 0.216  -1.187 0.463  CAF A1IN6 31 
A1IN6 CAE C26 C 0 1 Y N N N N N 6.450  -12.962 17.445 0.789  -1.660 -0.703 CAE A1IN6 32 
A1IN6 CAD C27 C 0 1 Y N N N N N 6.469  -13.231 16.068 2.164  -1.829 -0.778 CAD A1IN6 33 
A1IN6 OBF O6  O 0 1 N N N N N N 7.242  -12.580 15.131 2.730  -2.288 -1.926 OBF A1IN6 34 
A1IN6 CBG C28 C 0 1 N N N N N N 8.066  -11.472 15.568 1.850  -2.575 -3.015 CBG A1IN6 35 
A1IN6 HAM H1  H 0 1 N N N N N N 3.037  -12.688 19.316 -1.982 -3.286 1.614  HAM A1IN6 36 
A1IN6 HAN H2  H 0 1 N N N N N N 4.011  -11.650 18.219 -0.626 -3.553 0.491  HAN A1IN6 37 
A1IN6 HAO H3  H 0 1 N N N N N N 3.421  -9.731  19.320 -2.180 -4.595 -1.137 HAO A1IN6 38 
A1IN6 HAP H4  H 0 1 N N N N N N 1.916  -10.690 19.118 -2.223 -5.449 0.424  HAP A1IN6 39 
A1IN6 HAQ H5  H 0 1 N N N N N N 2.188  -9.422  21.371 -4.514 -5.073 -0.449 HAQ A1IN6 40 
A1IN6 HAR H6  H 0 1 N N N N N N 1.773  -11.166 21.489 -4.252 -4.174 1.065  HAR A1IN6 41 
A1IN6 HAS H7  H 0 1 N N N N N N 4.486  -9.853  21.884 -4.021 -3.022 -1.752 HAS A1IN6 42 
A1IN6 HAT H8  H 0 1 N N N N N N 3.481  -10.704 23.105 -5.376 -2.756 -0.629 HAT A1IN6 43 
A1IN6 HAV H9  H 0 1 N N N N N N 3.811  -12.853 21.907 -3.779 -0.860 -0.563 HAV A1IN6 44 
A1IN6 HAU H10 H 0 1 N N N N N N 5.398  -12.114 22.313 -3.823 -1.714 0.999  HAU A1IN6 45 
A1IN6 HAL H11 H 0 1 N N N N N N 5.601  -11.180 19.969 -1.751 -2.134 -1.203 HAL A1IN6 46 
A1IN6 HAG H12 H 0 1 N N N N N N 4.971  -14.159 20.224 -1.599 -0.774 1.529  HAG A1IN6 47 
A1IN6 HB7 H13 H 0 1 N N N N N N 5.604  -15.844 20.285 -3.400 -0.114 1.298  HB7 A1IN6 48 
A1IN6 HB8 H14 H 0 1 N N N N N N 6.986  -16.319 19.241 -3.278 1.528  1.967  HB8 A1IN6 49 
A1IN6 HB5 H15 H 0 1 N N N N N N 6.610  -16.856 22.196 -5.144 0.472  -0.158 HB5 A1IN6 50 
A1IN6 HB6 H16 H 0 1 N N N N N N 6.662  -18.040 20.846 -5.537 1.332  1.342  HB6 A1IN6 51 
A1IN6 HB3 H17 H 0 1 N N N N N N 8.935  -18.027 21.890 -4.968 2.380  -1.315 HB3 A1IN6 52 
A1IN6 HB4 H18 H 0 1 N N N N N N 9.078  -17.171 20.317 -5.725 3.171  0.081  HB4 A1IN6 53 
A1IN6 HB2 H19 H 0 1 N N N N N N 10.155 -15.950 22.306 -3.669 4.350  -0.579 HB2 A1IN6 54 
A1IN6 HB1 H20 H 0 1 N N N N N N 8.498  -15.727 22.963 -3.476 3.619  1.034  HB1 A1IN6 55 
A1IN6 HA  H21 H 0 1 N N N N N N 9.083  -13.749 21.544 -2.453 2.510  -1.624 HA  A1IN6 56 
A1IN6 HB9 H22 H 0 1 N N N N N N 10.563 -16.279 18.005 1.561  4.459  -1.205 HB9 A1IN6 57 
A1IN6 HAZ H23 H 0 1 N N N N N N 10.798 -14.516 17.756 1.000  4.339  0.480  HAZ A1IN6 58 
A1IN6 HCA H24 H 0 1 N N N N N N 10.416 -15.461 15.715 2.557  2.765  0.912  HCA A1IN6 59 
A1IN6 HBA H25 H 0 1 N N N N N N 8.921  -14.592 16.200 1.912  1.741  -0.392 HBA A1IN6 60 
A1IN6 HCB H26 H 0 1 N N N N N N 7.828  -16.710 16.798 3.263  3.007  -2.046 HCB A1IN6 61 
A1IN6 HBB H27 H 0 1 N N N N N N 9.346  -17.621 16.493 3.922  4.009  -0.732 HBB A1IN6 62 
A1IN6 HCC H28 H 0 1 N N N N N N 8.883  -17.617 14.248 5.284  1.911  -1.567 HCC A1IN6 63 
A1IN6 HBC H29 H 0 1 N N N N N N 8.973  -15.823 14.267 5.162  2.235  0.179  HBC A1IN6 64 
A1IN6 HCE H30 H 0 1 N N N N N N 6.415  -16.594 15.330 3.246  0.667  0.330  HCE A1IN6 65 
A1IN6 HBE H31 H 0 1 N N N N N N 6.687  -17.515 13.812 3.382  0.336  -1.413 HBE A1IN6 66 
A1IN6 HCD H32 H 0 1 N N N N N N 6.265  -15.634 12.558 5.548  -0.683 -1.141 HCD A1IN6 67 
A1IN6 HBD H33 H 0 1 N N N N N N 7.559  -14.735 13.421 5.677  -0.108 0.542  HBD A1IN6 68 
A1IN6 HCI H34 H 0 1 N N N N N N 2.658  -17.229 15.559 3.198  -0.304 4.588  HCI A1IN6 69 
A1IN6 HBI H35 H 0 1 N N N N N N 3.378  -17.033 17.193 1.945  0.480  3.596  HBI A1IN6 70 
A1IN6 HCH H36 H 0 1 N N N N N N 2.317  -15.750 16.519 1.752  -1.218 4.094  HCH A1IN6 71 
A1IN6 HAA H37 H 0 1 N N N N N N 4.237  -15.338 18.419 0.540  -0.607 2.493  HAA A1IN6 72 
A1IN6 HAE H38 H 0 1 N N N N N N 7.083  -12.181 17.839 0.168  -1.898 -1.554 HAE A1IN6 73 
A1IN6 HCG H39 H 0 1 N N N N N N 8.617  -11.063 14.708 2.429  -2.931 -3.866 HCG A1IN6 74 
A1IN6 HBG H40 H 0 1 N N N N N N 7.427  -10.688 16.000 1.137  -3.342 -2.713 HBG A1IN6 75 
A1IN6 HCF H41 H 0 1 N N N N N N 8.780  -11.823 16.328 1.311  -1.669 -3.295 HCF A1IN6 76 
# 
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 
A1IN6 CBD OAI SING N N 1  
A1IN6 CBD CBE SING N N 2  
A1IN6 OAI CAC SING N N 3  
A1IN6 CBE CBC SING N N 4  
A1IN6 CBC CBB SING N N 5  
A1IN6 OBF CBG SING N N 6  
A1IN6 OBF CAD SING N N 7  
A1IN6 CAC CAD DOUB Y N 8  
A1IN6 CAC CAB SING Y N 9  
A1IN6 OBH CBI SING N N 10 
A1IN6 OBH CAB SING N N 11 
A1IN6 CAD CAE SING Y N 12 
A1IN6 CBB CBA SING N N 13 
A1IN6 CAB CAA DOUB Y N 14 
A1IN6 CBA CAZ SING N N 15 
A1IN6 CAE CAF DOUB Y N 16 
A1IN6 CAZ OAY SING N N 17 
A1IN6 CAA CAF SING Y N 18 
A1IN6 CAF CAG SING N N 19 
A1IN6 OAY C   SING N N 20 
A1IN6 CAM CAN SING N N 21 
A1IN6 CAM CAL SING N N 22 
A1IN6 CAN CAO SING N N 23 
A1IN6 CAG CAL SING N N 24 
A1IN6 CAG CAH SING N N 25 
A1IN6 C   O   DOUB N N 26 
A1IN6 C   CA  SING N N 27 
A1IN6 CAL CAQ SING N N 28 
A1IN6 CAV N   SING N N 29 
A1IN6 CAV CAU SING N N 30 
A1IN6 CAH OAK DOUB N N 31 
A1IN6 CAH N   SING N N 32 
A1IN6 N   CA  SING N N 33 
A1IN6 CA  CB  SING N N 34 
A1IN6 CAO CAP SING N N 35 
A1IN6 CAU CAT SING N N 36 
A1IN6 CAT CB  SING N N 37 
A1IN6 CAQ CAP SING N N 38 
A1IN6 CAM HAM SING N N 39 
A1IN6 CAM HAN SING N N 40 
A1IN6 CAN HAO SING N N 41 
A1IN6 CAN HAP SING N N 42 
A1IN6 CAO HAQ SING N N 43 
A1IN6 CAO HAR SING N N 44 
A1IN6 CAP HAS SING N N 45 
A1IN6 CAP HAT SING N N 46 
A1IN6 CAQ HAV SING N N 47 
A1IN6 CAQ HAU SING N N 48 
A1IN6 CAL HAL SING N N 49 
A1IN6 CAG HAG SING N N 50 
A1IN6 CAV HB7 SING N N 51 
A1IN6 CAV HB8 SING N N 52 
A1IN6 CAU HB5 SING N N 53 
A1IN6 CAU HB6 SING N N 54 
A1IN6 CAT HB3 SING N N 55 
A1IN6 CAT HB4 SING N N 56 
A1IN6 CB  HB2 SING N N 57 
A1IN6 CB  HB1 SING N N 58 
A1IN6 CA  HA  SING N N 59 
A1IN6 CAZ HB9 SING N N 60 
A1IN6 CAZ HAZ SING N N 61 
A1IN6 CBA HCA SING N N 62 
A1IN6 CBA HBA SING N N 63 
A1IN6 CBB HCB SING N N 64 
A1IN6 CBB HBB SING N N 65 
A1IN6 CBC HCC SING N N 66 
A1IN6 CBC HBC SING N N 67 
A1IN6 CBE HCE SING N N 68 
A1IN6 CBE HBE SING N N 69 
A1IN6 CBD HCD SING N N 70 
A1IN6 CBD HBD SING N N 71 
A1IN6 CBI HCI SING N N 72 
A1IN6 CBI HBI SING N N 73 
A1IN6 CBI HCH SING N N 74 
A1IN6 CAA HAA SING N N 75 
A1IN6 CAE HAE SING N N 76 
A1IN6 CBG HCG SING N N 77 
A1IN6 CBG HBG SING N N 78 
A1IN6 CBG HCF SING N N 79 
# 
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 
A1IN6 InChI            InChI                1.06  "InChI=1S/C28H41NO6/c1-32-23-18-21-19-24(33-2)26(23)34-16-10-3-4-11-17-35-28(31)22-14-8-9-15-29(22)27(30)25(21)20-12-6-5-7-13-20/h18-20,22,25H,3-17H2,1-2H3/t22-,25-/m0/s1" 
A1IN6 InChIKey         InChI                1.06  CODJAOKWHBMEEU-DHLKQENFSA-N                                                                                                                                                 
A1IN6 SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC)c1OCCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4"                                                                                                              
A1IN6 SMILES           CACTVS               3.385 "COc1cc2cc(OC)c1OCCCCCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4"                                                                                                                 
A1IN6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC"                                                                                                              
A1IN6 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OCCCCCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IN6 
_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})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-triene-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 
A1IN6 "Create component" 2024-09-12 PDBE 
A1IN6 "Initial release"  2025-01-15 RCSB 
# 
