data_A1EDR
# 
_chem_comp.id                                    A1EDR 
_chem_comp.name                                  "(1Z,3E,5E,7R,8S,10R,11R,12S,15S,16E,18E,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.07,15.08,12]octacosa-1,3,5,13,16,18-hexaene-20,27,28-trione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H36 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-15 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        476.607 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EDR 
_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        9JM9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EDR C2  C1  C 0 1 N N N N N N -14.223 10.633 15.651 5.286  2.880  0.449  C2  A1EDR 1  
A1EDR C3  C2  C 0 1 N N N N N N -14.913 11.272 14.450 5.233  1.471  -0.152 C3  A1EDR 2  
A1EDR C6  C3  C 0 1 N N N N N N -18.017 10.210 13.868 4.302  -0.725 0.868  C6  A1EDR 3  
A1EDR C7  C4  C 0 1 N N N N N N -18.926 11.336 13.903 3.968  -1.830 0.050  C7  A1EDR 4  
A1EDR C8  C5  C 0 1 N N N N N N -18.254 12.426 13.145 5.207  -2.463 -0.398 C8  A1EDR 5  
A1EDR C11 C6  C 0 1 N N N N N N -21.657 10.636 16.415 0.301  -1.800 -0.175 C11 A1EDR 6  
A1EDR C12 C7  C 0 1 N N N N N N -22.084 9.771  17.483 -0.779 -1.049 0.356  C12 A1EDR 7  
A1EDR C15 C8  C 0 1 N N N N N N -18.266 10.408 18.245 0.592  2.575  -0.564 C15 A1EDR 8  
A1EDR C16 C9  C 0 1 N N N N N N -19.356 9.692  18.875 -0.775 2.420  -0.069 C16 A1EDR 9  
A1EDR C18 C10 C 0 1 N N S N N N -21.449 9.396  20.254 -2.926 1.219  -0.028 C18 A1EDR 10 
A1EDR C24 C11 C 0 1 N N N N N N -25.467 9.772  25.532 -8.293 1.554  -0.161 C24 A1EDR 11 
A1EDR C27 C12 C 0 1 N N N N N N -25.469 9.668  20.676 -5.010 -2.000 0.446  C27 A1EDR 12 
A1EDR O1  O1  O 0 1 N N N N N N -16.139 11.848 17.209 3.234  2.527  -1.222 O1  A1EDR 13 
A1EDR C9  C13 C 0 1 N N N N N N -20.154 11.384 14.627 2.665  -2.237 -0.280 C9  A1EDR 14 
A1EDR C10 C14 C 0 1 N N N N N N -20.593 10.442 15.563 1.567  -1.520 0.227  C10 A1EDR 15 
A1EDR C14 C15 C 0 1 N N N N N N -17.205 9.866  17.648 1.533  3.119  0.243  C14 A1EDR 16 
A1EDR C20 C16 C 0 1 N N S N N N -23.972 9.964  20.778 -4.412 -0.778 -0.243 C20 A1EDR 17 
A1EDR C22 C17 C 0 1 N N R N N N -24.838 9.657  23.065 -6.798 -0.443 -0.300 C22 A1EDR 18 
A1EDR C25 C18 C 0 1 N N R N N N -25.970 9.314  22.095 -6.536 -1.876 0.221  C25 A1EDR 19 
A1EDR C28 C19 C 0 1 N N N N N N -22.261 9.854  22.579 -5.163 1.362  -1.064 C28 A1EDR 20 
A1EDR C29 C20 C 0 1 N N N N N N -21.277 9.853  21.700 -3.901 1.760  -1.025 C29 A1EDR 21 
A1EDR C1  C21 C 0 1 N N N N N N -16.158 10.614 17.131 2.939  2.969  -0.126 C1  A1EDR 22 
A1EDR C13 C22 C 0 1 N N N N N N -22.919 10.089 18.469 -1.970 -1.058 -0.247 C13 A1EDR 23 
A1EDR C17 C23 C 0 1 N N N N N N -20.392 10.210 19.541 -1.535 1.437  -0.554 C17 A1EDR 24 
A1EDR C19 C24 C 0 1 N N R N N N -22.955 9.424  19.834 -3.112 -0.253 0.320  C19 A1EDR 25 
A1EDR C21 C25 C 0 1 N N R N N N -23.603 9.366  22.153 -5.499 0.317  -0.027 C21 A1EDR 26 
A1EDR C23 C26 C 0 1 N N N N N N -24.685 9.047  24.455 -7.960 0.197  0.463  C23 A1EDR 27 
A1EDR C26 C27 C 0 1 N N N N N N -26.507 7.886  22.169 -7.279 -2.096 1.541  C26 A1EDR 28 
A1EDR C4  C28 C 0 1 N N N N N N -15.475 10.272 13.450 6.362  0.622  0.429  C4  A1EDR 29 
A1EDR C5  C29 C 0 1 N N S N N N -16.875 10.552 12.903 5.812  -0.708 0.941  C5  A1EDR 30 
A1EDR N1  N1  N 0 1 N N N N N N -15.215 9.932  16.464 3.912  3.318  0.743  N1  A1EDR 31 
A1EDR N2  N2  N 0 1 N N N N N N -17.121 11.954 12.601 6.277  -1.813 0.092  N2  A1EDR 32 
A1EDR O2  O2  O 0 1 N N N N N N -18.662 13.605 13.014 5.263  -3.445 -1.115 O2  A1EDR 33 
A1EDR O3  O3  O 0 1 N N N N N N -20.948 12.437 14.504 2.475  -3.309 -1.077 O3  A1EDR 34 
A1EDR O4  O4  O 0 1 N N N N N N -18.114 9.120  14.431 3.534  0.051  1.401  O4  A1EDR 35 
A1EDR H2  H1  H 0 1 N N N N N N -13.464 9.918  15.301 5.870  2.864  1.369  H2  A1EDR 36 
A1EDR H3  H2  H 0 1 N N N N N N -13.739 11.415 16.255 5.744  3.567  -0.263 H3  A1EDR 37 
A1EDR H5  H3  H 0 1 N N N N N N -14.181 11.907 13.929 4.273  1.011  0.086  H5  A1EDR 38 
A1EDR H4  H4  H 0 1 N N N N N N -15.742 11.894 14.819 5.346  1.534  -1.235 H4  A1EDR 39 
A1EDR H12 H6  H 0 1 N N N N N N -22.235 11.536 16.265 0.119  -2.563 -0.914 H12 A1EDR 40 
A1EDR H13 H8  H 0 1 N N N N N N -21.688 8.766  17.484 -0.635 -0.465 1.254  H13 A1EDR 41 
A1EDR H16 H10 H 0 1 N N N N N N -18.318 11.487 18.261 0.875  2.224  -1.542 H16 A1EDR 42 
A1EDR H17 H11 H 0 1 N N N N N N -19.328 8.615  18.798 -1.162 3.102  0.671  H17 A1EDR 43 
A1EDR H19 H12 H 0 1 N N N N N N -21.131 8.344  20.210 -3.038 1.798  0.893  H19 A1EDR 44 
A1EDR H28 H13 H 0 1 N N N N N N -25.306 9.275  26.500 -8.477 1.428  -1.228 H28 A1EDR 45 
A1EDR H26 H14 H 0 1 N N N N N N -25.124 10.815 25.594 -9.183 1.964  0.316  H26 A1EDR 46 
A1EDR H27 H15 H 0 1 N N N N N N -26.538 9.752  25.283 -7.456 2.236  -0.015 H27 A1EDR 47 
A1EDR H33 H16 H 0 1 N N N N N N -26.002 10.553 20.299 -4.633 -2.915 -0.010 H33 A1EDR 48 
A1EDR H34 H17 H 0 1 N N N N N N -25.639 8.821  19.995 -4.781 -1.985 1.512  H34 A1EDR 49 
A1EDR H11 H18 H 0 1 N N N N N N -20.064 9.502  15.621 1.734  -0.729 0.948  H11 A1EDR 50 
A1EDR H15 H19 H 0 1 N N N N N N -17.158 8.790  17.563 1.253  3.582  1.172  H15 A1EDR 51 
A1EDR H21 H20 H 0 1 N N N N N N -23.845 11.055 20.841 -4.296 -0.970 -1.311 H21 A1EDR 52 
A1EDR H23 H21 H 0 1 N N N N N N -24.865 10.748 23.203 -7.011 -0.461 -1.369 H23 A1EDR 53 
A1EDR H29 H22 H 0 1 N N N N N N -26.808 9.990  22.319 -6.865 -2.607 -0.517 H29 A1EDR 54 
A1EDR H35 H23 H 0 1 N N N N N N -22.097 10.202 23.588 -5.884 1.747  -1.770 H35 A1EDR 55 
A1EDR H36 H24 H 0 1 N N N N N N -20.303 10.192 22.019 -3.564 2.500  -1.736 H36 A1EDR 56 
A1EDR H14 H25 H 0 1 N N N N N N -23.627 10.883 18.284 -2.116 -1.639 -1.146 H14 A1EDR 57 
A1EDR H18 H27 H 0 1 N N N N N N -20.481 11.286 19.573 -1.139 0.812  -1.343 H18 A1EDR 58 
A1EDR H20 H28 H 0 1 N N N N N N -23.229 8.374  19.652 -3.122 -0.368 1.405  H20 A1EDR 59 
A1EDR H22 H29 H 0 1 N N N N N N -23.543 8.275  22.029 -5.473 0.720  0.982  H22 A1EDR 60 
A1EDR H24 H30 H 0 1 N N N N N N -25.033 8.004  24.416 -7.677 0.336  1.506  H24 A1EDR 61 
A1EDR H25 H31 H 0 1 N N N N N N -23.619 9.068  24.727 -8.833 -0.452 0.407  H25 A1EDR 62 
A1EDR H32 H32 H 0 1 N N N N N N -26.852 7.676  23.192 -7.008 -1.310 2.246  H32 A1EDR 63 
A1EDR H30 H33 H 0 1 N N N N N N -27.348 7.774  21.469 -8.353 -2.069 1.362  H30 A1EDR 64 
A1EDR H31 H34 H 0 1 N N N N N N -25.708 7.180  21.899 -7.003 -3.066 1.955  H31 A1EDR 65 
A1EDR H7  H35 H 0 1 N N N N N N -15.501 9.289  13.943 7.106  0.431  -0.345 H7  A1EDR 66 
A1EDR H6  H36 H 0 1 N N N N N N -14.785 10.235 12.594 6.830  1.159  1.255  H6  A1EDR 67 
A1EDR H8  H37 H 0 1 N N N N N N -17.011 9.957  11.988 6.136  -0.875 1.970  H8  A1EDR 68 
A1EDR H1  H38 H 0 1 N N N N N N -15.190 8.934  16.524 3.712  3.840  1.536  H1  A1EDR 69 
A1EDR H9  H39 H 0 1 N N N N N N -16.506 12.511 12.043 7.204  -2.036 -0.086 H9  A1EDR 70 
A1EDR H10 H40 H 0 1 N N N N N N -20.500 13.117 14.014 1.546  -3.512 -1.248 H10 A1EDR 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 
A1EDR N2  C5  SING N N 1  
A1EDR N2  C8  SING N N 2  
A1EDR C5  C4  SING N N 3  
A1EDR C5  C6  SING N N 4  
A1EDR O2  C8  DOUB N N 5  
A1EDR C8  C7  SING N N 6  
A1EDR C4  C3  SING N N 7  
A1EDR C6  C7  SING N N 8  
A1EDR C6  O4  DOUB N N 9  
A1EDR C7  C9  DOUB N Z 10 
A1EDR C3  C2  SING N N 11 
A1EDR O3  C9  SING N N 12 
A1EDR C9  C10 SING N N 13 
A1EDR C10 C11 DOUB N E 14 
A1EDR C2  N1  SING N N 15 
A1EDR C11 C12 SING N N 16 
A1EDR N1  C1  SING N N 17 
A1EDR C1  O1  DOUB N N 18 
A1EDR C1  C14 SING N N 19 
A1EDR C12 C13 DOUB N E 20 
A1EDR C14 C15 DOUB N E 21 
A1EDR C15 C16 SING N N 22 
A1EDR C13 C19 SING N N 23 
A1EDR C16 C17 DOUB N E 24 
A1EDR C17 C18 SING N N 25 
A1EDR C19 C18 SING N N 26 
A1EDR C19 C20 SING N N 27 
A1EDR C18 C29 SING N N 28 
A1EDR C27 C20 SING N N 29 
A1EDR C27 C25 SING N N 30 
A1EDR C20 C21 SING N N 31 
A1EDR C29 C28 DOUB N N 32 
A1EDR C25 C26 SING N N 33 
A1EDR C25 C22 SING N N 34 
A1EDR C21 C28 SING N N 35 
A1EDR C21 C22 SING N N 36 
A1EDR C22 C23 SING N N 37 
A1EDR C23 C24 SING N N 38 
A1EDR C2  H2  SING N N 39 
A1EDR C2  H3  SING N N 40 
A1EDR C3  H5  SING N N 41 
A1EDR C3  H4  SING N N 42 
A1EDR C11 H12 SING N N 43 
A1EDR C12 H13 SING N N 44 
A1EDR C15 H16 SING N N 45 
A1EDR C16 H17 SING N N 46 
A1EDR C18 H19 SING N N 47 
A1EDR C24 H28 SING N N 48 
A1EDR C24 H26 SING N N 49 
A1EDR C24 H27 SING N N 50 
A1EDR C27 H33 SING N N 51 
A1EDR C27 H34 SING N N 52 
A1EDR C10 H11 SING N N 53 
A1EDR C14 H15 SING N N 54 
A1EDR C20 H21 SING N N 55 
A1EDR C22 H23 SING N N 56 
A1EDR C25 H29 SING N N 57 
A1EDR C28 H35 SING N N 58 
A1EDR C29 H36 SING N N 59 
A1EDR C13 H14 SING N N 60 
A1EDR C17 H18 SING N N 61 
A1EDR C19 H20 SING N N 62 
A1EDR C21 H22 SING N N 63 
A1EDR C23 H24 SING N N 64 
A1EDR C23 H25 SING N N 65 
A1EDR C26 H32 SING N N 66 
A1EDR C26 H30 SING N N 67 
A1EDR C26 H31 SING N N 68 
A1EDR C4  H7  SING N N 69 
A1EDR C4  H6  SING N N 70 
A1EDR C5  H8  SING N N 71 
A1EDR N1  H1  SING N N 72 
A1EDR N2  H9  SING N N 73 
A1EDR O3  H10 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 
A1EDR InChI            InChI                1.06  "InChI=1S/C29H36N2O4/c1-3-20-18(2)17-23-21-10-5-6-12-25(32)27-28(34)24(31-29(27)35)11-8-16-30-26(33)13-7-4-9-19(21)14-15-22(20)23/h4-7,9-10,12-15,18-24,32H,3,8,11,16-17H2,1-2H3,(H,30,33)(H,31,35)/b9-4+,10-5+,12-6+,13-7+,27-25-/t18-,19+,20-,21+,22+,23-,24+/m1/s1" 
A1EDR InChIKey         InChI                1.06  CVEAXGCSTPLUIR-LMJBYUCESA-N                                                                                                                                                                                                                                            
A1EDR SMILES_CANONICAL CACTVS               3.385 "CC[C@@H]1[C@H](C)C[C@H]2[C@H]1C=C[C@@H]3/C=C/C=C/C(=O)NCCC[C@@H]4NC(=O)C(=C(O)/C=C/C=C/[C@H]23)/C4=O"                                                                                                                                                                 
A1EDR SMILES           CACTVS               3.385 "CC[CH]1[CH](C)C[CH]2[CH]1C=C[CH]3C=CC=CC(=O)NCCC[CH]4NC(=O)C(=C(O)C=CC=C[CH]23)C4=O"                                                                                                                                                                                  
A1EDR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]1[C@@H](C[C@H]2[C@H]1C=C[C@H]\3[C@@H]2/C=C/C=C/C(=C/4\C(=O)[C@H](CCCNC(=O)/C=C/C=C3)NC4=O)/O)C"                                                                                                                                                               
A1EDR SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1C(CC2C1C=CC3C2C=CC=CC(=C4C(=O)C(CCCNC(=O)C=CC=C3)NC4=O)O)C"                                                                                                                                                                                                       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EDR "Create component" 2024-10-15 PDBC 
A1EDR "Initial release"  2025-06-18 RCSB 
# 
