data_I3O
# 
_chem_comp.id                                    I3O 
_chem_comp.name                                  "tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H35 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-26 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        469.573 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I3O 
_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        8PY4 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
I3O C10 C1  C 0 1 N N S N N N 121.810 128.472 131.860 0.700  1.434  -1.872 C10 I3O 1  
I3O C13 C2  C 0 1 N N N N N N 120.753 131.667 130.389 1.277  2.549  1.734  C13 I3O 2  
I3O C15 C3  C 0 1 N N N N N N 118.995 132.849 128.969 0.198  1.378  3.659  C15 I3O 3  
I3O C17 C4  C 0 1 N N N N N N 119.437 129.565 132.376 -0.740 2.109  0.005  C17 I3O 4  
I3O C20 C5  C 0 1 N N N N N N 118.690 129.762 134.914 -2.780 0.733  -0.005 C20 I3O 5  
I3O C21 C6  C 0 1 N N N N N N 118.361 131.237 134.519 -4.146 0.542  -0.667 C21 I3O 6  
I3O C22 C7  C 0 1 N N N N N N 118.199 132.218 135.737 -4.897 -0.558 0.039  C22 I3O 7  
I3O C24 C8  C 0 1 N N N N N N 118.230 134.439 137.926 -8.173 -2.217 -0.254 C24 I3O 8  
I3O C26 C9  C 0 1 N N N N N N 116.578 134.479 135.960 -6.946 -1.566 1.823  C26 I3O 9  
I3O C01 C10 C 0 1 Y N N N N N 125.093 127.488 126.836 5.342  -2.307 -0.759 C01 I3O 10 
I3O C02 C11 C 0 1 Y N N N N N 124.273 127.822 125.694 6.079  -1.740 0.273  C02 I3O 11 
I3O C03 C12 C 0 1 Y N N N N N 123.052 128.481 125.927 5.676  -0.577 0.916  C03 I3O 12 
I3O C04 C13 C 0 1 Y N N N N N 122.635 128.809 127.266 4.488  0.005  0.480  C04 I3O 13 
I3O C05 C14 C 0 1 Y N N N N N 123.457 128.473 128.397 3.740  -0.581 -0.573 C05 I3O 14 
I3O C06 C15 C 0 1 Y N N N N N 124.699 127.803 128.144 4.169  -1.753 -1.206 C06 I3O 15 
I3O C07 C16 C 0 1 Y N N N N N 121.572 129.524 129.192 2.679  1.275  0.131  C07 I3O 16 
I3O C08 C17 C 0 1 Y N N N N N 122.749 128.946 129.583 2.581  0.268  -0.763 C08 I3O 17 
I3O C09 C18 C 0 1 N N S N N N 120.576 130.133 130.179 1.657  2.367  0.263  C09 I3O 18 
I3O C11 C19 C 0 1 N N N N N N 123.136 128.849 131.022 1.452  0.101  -1.747 C11 I3O 19 
I3O C12 C20 C 0 1 N N N N N N 123.820 127.840 123.293 7.608  -3.537 -0.023 C12 I3O 20 
I3O C14 C21 C 0 1 N N N N N N 120.501 132.549 129.147 0.973  1.184  2.354  C14 I3O 21 
I3O C16 C22 C 0 1 N N N N N N 121.300 133.868 129.251 0.132  0.356  1.380  C16 I3O 22 
I3O C18 C23 C 0 1 N N N N N N 122.140 128.390 133.464 -0.580 1.220  -2.613 C18 I3O 23 
I3O C19 C24 C 0 1 N N S N N N 119.591 128.942 133.878 -2.017 1.849  -0.722 C19 I3O 24 
I3O C23 C25 C 0 1 N N N N N N 118.073 134.576 136.386 -6.792 -1.968 0.355  C23 I3O 25 
I3O C25 C26 C 0 1 N N N N N N 118.648 135.971 135.927 -5.956 -3.246 0.261  C25 I3O 26 
I3O N01 N1  N 0 1 Y N N N N N 121.464 129.464 127.776 3.818  1.125  0.880  N01 I3O 27 
I3O N02 N2  N 0 1 N N N N N N 120.615 129.446 131.570 0.474  1.968  -0.530 N02 I3O 28 
I3O N03 N3  N 0 1 N N N N N N 121.069 128.881 134.250 -1.789 1.406  -2.088 N03 I3O 29 
I3O O01 O1  O 0 1 N N N N N N 124.675 127.505 124.390 7.232  -2.343 0.667  O01 I3O 30 
I3O O02 O2  O 0 1 N N N N N N 123.176 127.948 133.865 -0.513 0.853  -3.767 O02 I3O 31 
I3O O03 O3  O 0 1 N N N N N N 118.403 130.065 132.029 -0.812 2.509  1.148  O03 I3O 32 
I3O O04 O4  O 0 1 N N N N N N 118.759 133.471 135.745 -6.128 -0.901 -0.372 O04 I3O 33 
I3O O05 O5  O 0 1 N N N N N N 117.557 131.839 136.684 -4.392 -1.130 0.976  O05 I3O 34 
I3O H1  H1  H 0 1 N N N N N N 121.503 127.464 131.545 1.318  2.136  -2.431 H1  I3O 35 
I3O H2  H2  H 0 1 N N N N N N 121.785 131.845 130.725 2.105  3.015  2.268  H2  I3O 36 
I3O H3  H3  H 0 1 N N N N N N 120.052 131.983 131.175 0.394  3.185  1.804  H3  I3O 37 
I3O H4  H4  H 0 1 N N N N N N 118.438 131.903 128.896 -0.019 0.406  4.101  H4  I3O 38 
I3O H5  H5  H 0 1 N N N N N N 118.631 133.423 129.834 0.796  1.968  4.353  H5  I3O 39 
I3O H6  H6  H 0 1 N N N N N N 118.844 133.435 128.050 -0.737 1.900  3.452  H6  I3O 40 
I3O H7  H7  H 0 1 N N N N N N 117.737 129.224 135.030 -2.918 1.001  1.042  H7  I3O 41 
I3O H8  H8  H 0 1 N N N N N N 119.220 129.782 135.878 -2.212 -0.195 -0.071 H8  I3O 42 
I3O H9  H9  H 0 1 N N N N N N 119.176 131.612 133.882 -4.714 1.470  -0.602 H9  I3O 43 
I3O H10 H10 H 0 1 N N N N N N 117.420 131.238 133.949 -4.008 0.273  -1.714 H10 I3O 44 
I3O H11 H11 H 0 1 N N N N N N 117.713 135.273 138.423 -8.769 -1.307 -0.187 H11 I3O 45 
I3O H12 H12 H 0 1 N N N N N N 117.791 133.486 138.256 -8.063 -2.504 -1.300 H12 I3O 46 
I3O H13 H13 H 0 1 N N N N N N 119.298 134.461 138.189 -8.672 -3.018 0.292  H13 I3O 47 
I3O H14 H14 H 0 1 N N N N N N 116.010 135.300 136.422 -7.445 -2.367 2.369  H14 I3O 48 
I3O H15 H15 H 0 1 N N N N N N 116.503 134.553 134.865 -5.962 -1.389 2.257  H15 I3O 49 
I3O H16 H16 H 0 1 N N N N N N 116.164 133.515 136.291 -7.542 -0.656 1.890  H16 I3O 50 
I3O H17 H17 H 0 1 N N N N N N 126.034 126.982 126.678 5.703  -3.212 -1.224 H17 I3O 51 
I3O H18 H18 H 0 1 N N N N N N 122.420 128.744 125.092 6.257  -0.144 1.717  H18 I3O 52 
I3O H19 H19 H 0 1 N N N N N N 125.340 127.537 128.972 3.602  -2.200 -2.009 H19 I3O 53 
I3O H20 H20 H 0 1 N N N N N N 119.568 129.977 129.768 2.058  3.299  -0.134 H20 I3O 54 
I3O H21 H21 H 0 1 N N N N N N 123.898 128.066 131.154 0.770  -0.672 -1.393 H21 I3O 55 
I3O H22 H22 H 0 1 N N N N N N 123.537 129.813 131.368 1.855  -0.183 -2.720 H22 I3O 56 
I3O H23 H23 H 0 1 N N N N N N 124.289 127.521 122.351 8.544  -3.915 0.389  H23 I3O 57 
I3O H24 H24 H 0 1 N N N N N N 122.853 127.329 123.412 6.827  -4.288 0.100  H24 I3O 58 
I3O H25 H25 H 0 1 N N N N N N 123.660 128.928 123.272 7.739  -3.319 -1.082 H25 I3O 59 
I3O H26 H26 H 0 1 N N N N N N 120.851 132.003 128.259 1.908  0.663  2.561  H26 I3O 60 
I3O H27 H27 H 0 1 N N N N N N 122.369 133.641 129.377 0.573  0.409  0.385  H27 I3O 61 
I3O H28 H28 H 0 1 N N N N N N 121.156 134.457 128.333 0.108  -0.682 1.712  H28 I3O 62 
I3O H29 H29 H 0 1 N N N N N N 120.943 134.445 130.117 -0.883 0.752  1.349  H29 I3O 63 
I3O H30 H30 H 0 1 N N N N N N 119.201 127.914 133.843 -2.624 2.755  -0.709 H30 I3O 64 
I3O H31 H31 H 0 1 N N N N N N 118.101 136.779 136.435 -6.454 -4.047 0.807  H31 I3O 65 
I3O H32 H32 H 0 1 N N N N N N 119.715 136.031 136.187 -5.846 -3.533 -0.785 H32 I3O 66 
I3O H33 H33 H 0 1 N N N N N N 118.529 136.076 134.839 -4.971 -3.069 0.695  H33 I3O 67 
I3O H34 H34 H 0 1 N N N N N N 120.704 129.817 127.230 4.103  1.724  1.587  H34 I3O 68 
I3O H35 H35 H 0 1 N N N N N N 121.310 129.229 135.156 -2.562 1.237  -2.648 H35 I3O 69 
# 
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 
I3O C12 O01 SING N N 1  
I3O O01 C02 SING N N 2  
I3O C02 C03 DOUB Y N 3  
I3O C02 C01 SING Y N 4  
I3O C03 C04 SING Y N 5  
I3O C01 C06 DOUB Y N 6  
I3O C04 N01 SING Y N 7  
I3O C04 C05 DOUB Y N 8  
I3O N01 C07 SING Y N 9  
I3O C06 C05 SING Y N 10 
I3O C05 C08 SING Y N 11 
I3O C15 C14 SING N N 12 
I3O C14 C16 SING N N 13 
I3O C14 C13 SING N N 14 
I3O C07 C08 DOUB Y N 15 
I3O C07 C09 SING N N 16 
I3O C08 C11 SING N N 17 
I3O C09 C13 SING N N 18 
I3O C09 N02 SING N N 19 
I3O C11 C10 SING N N 20 
I3O N02 C10 SING N N 21 
I3O N02 C17 SING N N 22 
I3O C10 C18 SING N N 23 
I3O O03 C17 DOUB N N 24 
I3O C17 C19 SING N N 25 
I3O C18 O02 DOUB N N 26 
I3O C18 N03 SING N N 27 
I3O C19 N03 SING N N 28 
I3O C19 C20 SING N N 29 
I3O C21 C20 SING N N 30 
I3O C21 C22 SING N N 31 
I3O C22 O04 SING N N 32 
I3O C22 O05 DOUB N N 33 
I3O O04 C23 SING N N 34 
I3O C25 C23 SING N N 35 
I3O C26 C23 SING N N 36 
I3O C23 C24 SING N N 37 
I3O C10 H1  SING N N 38 
I3O C13 H2  SING N N 39 
I3O C13 H3  SING N N 40 
I3O C15 H4  SING N N 41 
I3O C15 H5  SING N N 42 
I3O C15 H6  SING N N 43 
I3O C20 H7  SING N N 44 
I3O C20 H8  SING N N 45 
I3O C21 H9  SING N N 46 
I3O C21 H10 SING N N 47 
I3O C24 H11 SING N N 48 
I3O C24 H12 SING N N 49 
I3O C24 H13 SING N N 50 
I3O C26 H14 SING N N 51 
I3O C26 H15 SING N N 52 
I3O C26 H16 SING N N 53 
I3O C01 H17 SING N N 54 
I3O C03 H18 SING N N 55 
I3O C06 H19 SING N N 56 
I3O C09 H20 SING N N 57 
I3O C11 H21 SING N N 58 
I3O C11 H22 SING N N 59 
I3O C12 H23 SING N N 60 
I3O C12 H24 SING N N 61 
I3O C12 H25 SING N N 62 
I3O C14 H26 SING N N 63 
I3O C16 H27 SING N N 64 
I3O C16 H28 SING N N 65 
I3O C16 H29 SING N N 66 
I3O C19 H30 SING N N 67 
I3O C25 H31 SING N N 68 
I3O C25 H32 SING N N 69 
I3O C25 H33 SING N N 70 
I3O N01 H34 SING N N 71 
I3O N03 H35 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 
I3O InChI            InChI                1.06  "InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1" 
I3O InChIKey         InChI                1.06  NXNRAECHCJZNRF-JBACZVJFSA-N                                                                                                                                                                          
I3O SMILES_CANONICAL CACTVS               3.385 "COc1ccc2c([nH]c3[C@H](CC(C)C)N4[C@@H](Cc23)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C4=O)c1"                                                                                                                   
I3O SMILES           CACTVS               3.385 "COc1ccc2c([nH]c3[CH](CC(C)C)N4[CH](Cc23)C(=O)N[CH](CCC(=O)OC(C)(C)C)C4=O)c1"                                                                                                                        
I3O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@H]1c2c(c3ccc(cc3[nH]2)OC)C[C@@H]4N1C(=O)[C@@H](NC4=O)CCC(=O)OC(C)(C)C"                                                                                                                     
I3O SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC1c2c(c3ccc(cc3[nH]2)OC)CC4N1C(=O)C(NC4=O)CCC(=O)OC(C)(C)C"                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           I3O 
_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        "~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-methoxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I3O "Create component" 2023-07-26 PDBE 
I3O "Initial release"  2024-11-06 RCSB 
# 
