data_A1EGF
# 
_chem_comp.id                                    A1EGF 
_chem_comp.name                                  "forazoline C" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H36 N2 O5 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-25 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        552.769 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EGF 
_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        9KPU 
_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 
A1EGF N1  N1  N 0 1 N N N N N N 21.763 7.073  -15.016 0.916  -2.357 0.439  N1  A1EGF 1  
A1EGF C6  C1  C 0 1 N N N N N N 20.197 1.280  -11.432 -2.291 3.402  -0.218 C6  A1EGF 2  
A1EGF C5  C2  C 0 1 N N R N N N 20.724 2.760  -11.183 -3.176 2.489  -1.059 C5  A1EGF 3  
A1EGF C8  C3  C 0 1 N N N N N N 18.675 1.287  -13.598 -0.085 4.434  -0.474 C8  A1EGF 4  
A1EGF C2  C4  C 0 1 N N N N N N 19.353 4.321  -12.595 -4.836 3.177  0.593  C2  A1EGF 5  
A1EGF C4  C5  C 0 1 N N N N N N 19.241 4.563  -10.162 -5.625 1.588  -1.084 C4  A1EGF 6  
A1EGF C1  C6  C 0 1 N N N N N N 18.840 5.614  -12.807 -6.220 3.143  1.189  C1  A1EGF 7  
A1EGF C3  C7  C 0 1 N N N N N N 19.743 3.897  -11.400 -4.559 2.454  -0.464 C3  A1EGF 8  
A1EGF C7  C8  C 0 1 N N N N N N 19.384 0.618  -12.697 -0.896 3.435  -0.784 C7  A1EGF 9  
A1EGF C9  C9  C 0 1 N N N N N N 18.661 1.074  -15.007 1.320  4.432  -0.895 C9  A1EGF 10 
A1EGF C10 C10 C 0 1 N N N N N N 17.581 1.422  -15.706 2.236  4.097  0.022  C10 A1EGF 11 
A1EGF C11 C11 C 0 1 N N N N N N 16.262 1.786  -15.087 1.786  3.764  1.421  C11 A1EGF 12 
A1EGF C12 C12 C 0 1 N N N N N N 17.609 1.472  -17.214 3.691  4.043  -0.350 C12 A1EGF 13 
A1EGF C13 C13 C 0 1 N N N N N N 17.661 2.889  -17.777 4.362  2.844  0.320  C13 A1EGF 14 
A1EGF C14 C14 C 0 1 N N R N N N 18.799 3.720  -17.204 4.028  1.563  -0.445 C14 A1EGF 15 
A1EGF O1  O1  O 0 1 N N N N N N 20.033 3.083  -17.552 4.793  1.518  -1.651 O1  A1EGF 16 
A1EGF C15 C15 C 0 1 N N R N N N 18.763 5.179  -17.723 4.359  0.342  0.412  C15 A1EGF 17 
A1EGF C16 C16 C 0 1 N N N N N N 19.259 5.286  -19.161 5.552  -0.398 -0.197 C16 A1EGF 18 
A1EGF O2  O2  O 0 1 N N N N N N 17.454 5.712  -17.624 4.688  0.766  1.736  O2  A1EGF 19 
A1EGF C17 C17 C 0 1 N N N N N N 19.680 5.966  -16.826 3.170  -0.582 0.460  C17 A1EGF 20 
A1EGF S1  S1  S 0 1 N N N N N N 19.020 6.621  -15.450 1.878  -0.253 1.534  S1  A1EGF 21 
A1EGF C18 C18 C 0 1 N N N N N N 20.973 6.110  -17.110 3.118  -1.699 -0.363 C18 A1EGF 22 
A1EGF C19 C19 C 0 1 N N N N N N 21.866 6.783  -16.308 2.013  -2.530 -0.339 C19 A1EGF 23 
A1EGF C20 C20 C 0 1 N N S N N N 22.974 7.497  -14.285 -0.090 -3.399 0.432  C20 A1EGF 24 
A1EGF C21 C21 C 0 1 N N N N N N 22.608 8.673  -13.377 -0.048 -4.130 1.776  C21 A1EGF 25 
A1EGF C22 C22 C 0 1 N N N N N N 23.488 6.386  -13.423 -1.444 -2.762 0.269  C22 A1EGF 26 
A1EGF N2  N2  N 0 1 N N N N N N 23.091 5.188  -13.588 -1.684 -1.703 -0.404 N2  A1EGF 27 
A1EGF C23 C23 C 0 1 N N R N N N 23.749 4.199  -12.709 -3.044 -1.234 -0.544 C23 A1EGF 28 
A1EGF C24 C24 C 0 1 N N N N N N 25.021 4.801  -12.093 -3.997 -2.010 0.384  C24 A1EGF 29 
A1EGF S2  S2  S 0 1 N N N N N N 24.660 6.550  -12.163 -2.936 -3.357 1.008  S2  A1EGF 30 
A1EGF C25 C25 C 0 1 N N N N N N 22.767 3.841  -11.613 -3.167 0.235  -0.272 C25 A1EGF 31 
A1EGF O3  O3  O 0 1 N N N N N N 22.785 4.292  -10.504 -3.751 0.606  0.719  O3  A1EGF 32 
A1EGF O4  O4  O 0 1 N N N N N N 21.880 2.953  -12.047 -2.644 1.144  -1.103 O4  A1EGF 33 
A1EGF C26 C26 C 0 1 N N S N N N 24.046 7.890  -15.323 0.152  -4.411 -0.694 C26 A1EGF 34 
A1EGF O5  O5  O 0 1 N N N N N N 25.252 7.242  -15.090 -0.832 -4.264 -1.720 O5  A1EGF 35 
A1EGF S3  S3  S 0 1 N N N N N N 23.356 7.411  -16.914 1.809  -3.987 -1.320 S3  A1EGF 36 
A1EGF H1  H1  H 0 1 N N N N N N 21.095 7.813  -14.933 0.811  -1.563 0.986  H1  A1EGF 37 
A1EGF H3  H3  H 0 1 N N N N N N 19.542 1.086  -10.569 -2.707 4.410  -0.220 H3  A1EGF 38 
A1EGF H4  H4  H 0 1 N N N N N N 21.103 0.662  -11.351 -2.256 3.027  0.806  H4  A1EGF 39 
A1EGF H5  H5  H 0 1 N N N N N N 21.061 2.806  -10.137 -3.234 2.883  -2.074 H5  A1EGF 40 
A1EGF H6  H6  H 0 1 N N N N N N 18.041 2.077  -13.223 -0.463 5.243  0.142  H6  A1EGF 41 
A1EGF H8  H8  H 0 1 N N N N N N 19.432 3.649  -13.437 -4.072 3.798  1.038  H8  A1EGF 42 
A1EGF H10 H10 H 0 1 N N N N N N 19.675 4.072  -9.279  -6.110 2.132  -1.894 H10 A1EGF 43 
A1EGF H11 H11 H 0 1 N N N N N N 19.533 5.623  -10.172 -5.171 0.679  -1.477 H11 A1EGF 44 
A1EGF H12 H12 H 0 1 N N N N N N 18.144 4.485  -10.123 -6.366 1.326  -0.328 H12 A1EGF 45 
A1EGF H13 H13 H 0 1 N N N N N N 18.585 5.738  -13.870 -6.944 3.476  0.445  H13 A1EGF 46 
A1EGF H14 H14 H 0 1 N N N N N N 17.937 5.755  -12.195 -6.457 2.124  1.497  H14 A1EGF 47 
A1EGF H15 H15 H 0 1 N N N N N N 19.597 6.360  -12.522 -6.259 3.803  2.056  H15 A1EGF 48 
A1EGF H17 H17 H 0 1 N N N N N N 19.431 -0.456 -12.805 -0.562 2.651  -1.449 H17 A1EGF 49 
A1EGF H19 H19 H 0 1 N N N N N N 19.515 0.636  -15.502 1.637  4.663  -1.886 H19 A1EGF 50 
A1EGF H20 H20 H 0 1 N N N N N N 16.340 1.721  -13.992 0.701  3.851  1.483  H20 A1EGF 51 
A1EGF H21 H21 H 0 1 N N N N N N 15.993 2.813  -15.375 2.083  2.744  1.664  H21 A1EGF 52 
A1EGF H22 H22 H 0 1 N N N N N N 15.487 1.091  -15.441 2.247  4.455  2.126  H22 A1EGF 53 
A1EGF H23 H23 H 0 1 N N N N N N 16.702 0.979  -17.595 3.784  3.952  -1.432 H23 A1EGF 54 
A1EGF H24 H24 H 0 1 N N N N N N 18.498 0.926  -17.564 4.182  4.959  -0.022 H24 A1EGF 55 
A1EGF H25 H25 H 0 1 N N N N N N 17.788 2.827  -18.868 5.442  2.990  0.326  H25 A1EGF 56 
A1EGF H26 H26 H 0 1 N N N N N N 16.710 3.392  -17.546 4.004  2.756  1.346  H26 A1EGF 57 
A1EGF H27 H27 H 0 1 N N N N N N 18.693 3.745  -16.109 2.966  1.556  -0.691 H27 A1EGF 58 
A1EGF H28 H28 H 0 1 N N N N N N 20.759 3.587  -17.203 4.629  2.260  -2.249 H28 A1EGF 59 
A1EGF H29 H29 H 0 1 N N N N N N 20.275 4.871  -19.231 5.791  -1.268 0.415  H29 A1EGF 60 
A1EGF H30 H30 H 0 1 N N N N N N 18.586 4.722  -19.824 5.302  -0.721 -1.207 H30 A1EGF 61 
A1EGF H31 H31 H 0 1 N N N N N N 19.273 6.343  -19.466 6.414  0.269  -0.231 H31 A1EGF 62 
A1EGF H32 H32 H 0 1 N N N N N N 17.391 6.257  -16.849 4.910  0.041  2.337  H32 A1EGF 63 
A1EGF H33 H33 H 0 1 N N N N N N 21.343 5.672  -18.025 3.945  -1.930 -1.019 H33 A1EGF 64 
A1EGF H36 H36 H 0 1 N N N N N N 21.844 8.354  -12.653 -0.278 -3.429 2.578  H36 A1EGF 65 
A1EGF H37 H37 H 0 1 N N N N N N 23.505 9.012  -12.838 -0.784 -4.935 1.775  H37 A1EGF 66 
A1EGF H38 H38 H 0 1 N N N N N N 22.213 9.498  -13.988 0.947  -4.548 1.932  H38 A1EGF 67 
A1EGF H42 H42 H 0 1 N N N N N N 24.011 3.297  -13.281 -3.355 -1.429 -1.578 H42 A1EGF 68 
A1EGF H43 H43 H 0 1 N N N N N N 25.164 4.462  -11.056 -4.340 -1.377 1.203  H43 A1EGF 69 
A1EGF H44 H44 H 0 1 N N N N N N 25.912 4.551  -12.687 -4.843 -2.408 -0.176 H44 A1EGF 70 
A1EGF H45 H45 H 0 1 N N N N N N 24.162 8.984  -15.342 0.144  -5.428 -0.302 H45 A1EGF 71 
A1EGF H46 H46 H 0 1 N N N N N N 25.598 7.509  -14.246 -0.727 -4.880 -2.457 H46 A1EGF 72 
# 
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 
A1EGF C16 C15 SING N N 1  
A1EGF C13 C12 SING N N 2  
A1EGF C13 C14 SING N N 3  
A1EGF C15 O2  SING N N 4  
A1EGF C15 C14 SING N N 5  
A1EGF C15 C17 SING N N 6  
A1EGF O1  C14 SING N N 7  
A1EGF C12 C10 SING N N 8  
A1EGF C18 C17 SING N N 9  
A1EGF C18 C19 DOUB N E 10 
A1EGF S3  C19 SING N N 11 
A1EGF S3  C26 SING N N 12 
A1EGF C17 S1  DOUB N N 13 
A1EGF C19 N1  SING N N 14 
A1EGF C10 C11 SING N N 15 
A1EGF C10 C9  DOUB N E 16 
A1EGF C26 O5  SING N N 17 
A1EGF C26 C20 SING N N 18 
A1EGF N1  C20 SING N N 19 
A1EGF C9  C8  SING N N 20 
A1EGF C20 C22 SING N N 21 
A1EGF C20 C21 SING N N 22 
A1EGF C8  C7  DOUB N E 23 
A1EGF N2  C22 DOUB N N 24 
A1EGF N2  C23 SING N N 25 
A1EGF C22 S2  SING N N 26 
A1EGF C1  C2  SING N N 27 
A1EGF C23 C24 SING N N 28 
A1EGF C23 C25 SING N N 29 
A1EGF C7  C6  SING N N 30 
A1EGF C2  C3  DOUB N E 31 
A1EGF S2  C24 SING N N 32 
A1EGF O4  C25 SING N N 33 
A1EGF O4  C5  SING N N 34 
A1EGF C25 O3  DOUB N N 35 
A1EGF C6  C5  SING N N 36 
A1EGF C3  C5  SING N N 37 
A1EGF C3  C4  SING N N 38 
A1EGF N1  H1  SING N N 39 
A1EGF C6  H3  SING N N 40 
A1EGF C6  H4  SING N N 41 
A1EGF C5  H5  SING N N 42 
A1EGF C8  H6  SING N N 43 
A1EGF C2  H8  SING N N 44 
A1EGF C4  H10 SING N N 45 
A1EGF C4  H11 SING N N 46 
A1EGF C4  H12 SING N N 47 
A1EGF C1  H13 SING N N 48 
A1EGF C1  H14 SING N N 49 
A1EGF C1  H15 SING N N 50 
A1EGF C7  H17 SING N N 51 
A1EGF C9  H19 SING N N 52 
A1EGF C11 H20 SING N N 53 
A1EGF C11 H21 SING N N 54 
A1EGF C11 H22 SING N N 55 
A1EGF C12 H23 SING N N 56 
A1EGF C12 H24 SING N N 57 
A1EGF C13 H25 SING N N 58 
A1EGF C13 H26 SING N N 59 
A1EGF C14 H27 SING N N 60 
A1EGF O1  H28 SING N N 61 
A1EGF C16 H29 SING N N 62 
A1EGF C16 H30 SING N N 63 
A1EGF C16 H31 SING N N 64 
A1EGF O2  H32 SING N N 65 
A1EGF C18 H33 SING N N 66 
A1EGF C21 H36 SING N N 67 
A1EGF C21 H37 SING N N 68 
A1EGF C21 H38 SING N N 69 
A1EGF C23 H42 SING N N 70 
A1EGF C24 H43 SING N N 71 
A1EGF C24 H44 SING N N 72 
A1EGF C26 H45 SING N N 73 
A1EGF O5  H46 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 
A1EGF InChI            InChI                1.06  "InChI=1S/C26H36N2O5S3/c1-6-16(3)18-10-8-7-9-15(2)11-12-19(29)26(5,32)20(34)13-21-28-25(4,24(31)36-21)23-27-17(14-35-23)22(30)33-18/h6-9,13,17-19,24,28-29,31-32H,10-12,14H2,1-5H3/b8-7+,15-9+,16-6+,21-13+/t17-,18+,19+,24-,25-,26+/m0/s1" 
A1EGF InChIKey         InChI                1.06  RITQYQYLYIIHGJ-HDCKUQMISA-N                                                                                                                                                                                                                 
A1EGF SMILES_CANONICAL CACTVS               3.385 "C\C=C(C)\[C@H]1C/C=C/C=C(\C)CC[C@@H](O)[C@@](C)(O)C(=S)\C=C2/N[C@](C)([C@@H](O)S2)C3=N[C@@H](CS3)C(=O)O1"                                                                                                                                  
A1EGF SMILES           CACTVS               3.385 "CC=C(C)[CH]1CC=CC=C(C)CC[CH](O)[C](C)(O)C(=S)C=C2N[C](C)([CH](O)S2)C3=N[CH](CS3)C(=O)O1"                                                                                                                                                   
A1EGF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C(\C)/[C@H]1CC=C/C=C(/CC[C@H]([C@@](C(=S)/C=C/2\N[C@]([C@H](S2)O)(C3=N[C@@H](CS3)C(=O)O1)C)(C)O)O)\C"                                                                                                                                  
A1EGF SMILES           "OpenEye OEToolkits" 2.0.7 "CC=C(C)C1CC=CC=C(CCC(C(C(=S)C=C2NC(C(S2)O)(C3=NC(CS3)C(=O)O1)C)(C)O)O)C"                                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EGF 
_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        "(1~{S},5~{R},8~{R},12~{E},16~{R},17~{R},19~{E},22~{S})-8-[(~{E})-but-2-en-2-yl]-1,13,17-trimethyl-16,17,22-tris(oxidanyl)-18-sulfanylidene-7-oxa-3,21-dithia-23,24-diazatricyclo[18.2.1.1^{2,5}]tetracosa-2(24),10,12,19-tetraen-6-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EGF "Create component" 2024-11-25 PDBC 
A1EGF "Modify name"      2024-12-06 PDBC 
A1EGF "Initial release"  2025-05-21 RCSB 
# 
