data_A1EQF
# 
_chem_comp.id                                    A1EQF 
_chem_comp.name                                  "(5~{S},16~{S})-16-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylamino]-2,11,12,17-tetraoxa-5,8-diaza-1$l^{4}-manganatricyclo[6.3.3.3^{1,5}]heptadecane-3,10,13-trione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 Mn N4 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-13 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        469.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EQF 
_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        9UV6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1EQF C1   C1  C  0 1 N N N N N N 29.970 42.772 16.417 -6.169 0.423  0.781  C1   A1EQF 1  
A1EQF C2   C2  C  0 1 N N N N N N 29.121 44.008 16.630 -7.280 -0.585 0.984  C2   A1EQF 2  
A1EQF C3   C3  C  0 1 N N N N N N 28.498 44.324 15.282 -7.020 -1.635 -0.116 C3   A1EQF 3  
A1EQF C4   C4  C  0 1 N N N N N N 29.081 43.322 14.300 -5.790 -1.110 -0.824 C4   A1EQF 4  
A1EQF C7   C5  C  0 1 N N N N N N 31.883 41.715 13.596 -2.990 0.318  0.060  C7   A1EQF 5  
A1EQF MN   MN1 MN 0 0 N N N N N N 36.378 41.363 11.307 1.916  -0.103 -0.463 MN   A1EQF 6  
A1EQF C6   C6  C  0 1 N N N N N N 30.660 41.347 14.430 -4.233 0.793  -0.695 C6   A1EQF 7  
A1EQF O1   O1  O  0 1 N N N N N N 30.567 42.135 17.251 -5.999 1.423  1.444  O1   A1EQF 8  
A1EQF O4   O2  O  0 1 N N N N N N 28.877 43.252 13.114 -5.242 -1.641 -1.766 O4   A1EQF 9  
A1EQF N5   N1  N  0 1 N N N N N N 29.930 42.463 15.035 -5.400 0.031  -0.242 N5   A1EQF 10 
A1EQF N8   N2  N  0 1 N N N N N N 32.455 40.527 12.992 -1.820 1.082  -0.394 N8   A1EQF 11 
A1EQF CY5  C7  C  0 1 N N S N N N 33.481 40.682 11.891 -0.605 0.652  0.311  CY5  A1EQF 12 
A1EQF OY1  O3  O  0 1 N N N N N N 34.359 41.550 12.338 0.117  -0.228 -0.537 OY1  A1EQF 13 
A1EQF CY1  C8  C  0 1 N N N N N N 34.157 39.233 11.773 0.163  1.894  0.747  CY1  A1EQF 14 
A1EQF NYA  N3  N  0 1 N N S N N N 35.108 39.483 10.684 1.504  1.603  1.163  NYA  A1EQF 15 
A1EQF CYA  C9  C  0 1 N N N N N N 34.365 39.753 9.432  1.769  0.838  2.324  CYA  A1EQF 16 
A1EQF CYB  C10 C  0 1 N N N N N N 35.186 40.566 8.447  3.106  0.110  2.316  CYB  A1EQF 17 
A1EQF NYB  N4  N  0 1 N N N N N N 35.678 41.818 9.054  3.168  -0.938 1.349  NYB  A1EQF 18 
A1EQF CY3  C11 C  0 1 N N N N N N 34.656 42.870 9.158  2.315  -2.095 1.444  CY3  A1EQF 19 
A1EQF CY7  C12 C  0 1 N N N N N N 35.059 43.830 10.276 2.104  -2.708 0.070  CY7  A1EQF 20 
A1EQF OY7  O4  O  0 1 N N N N N N 34.369 44.902 10.378 2.104  -3.904 -0.103 OY7  A1EQF 21 
A1EQF OY3  O5  O  0 1 N N N N N N 35.992 43.542 11.043 1.914  -1.835 -0.953 OY3  A1EQF 22 
A1EQF CY2  C13 C  0 1 N N N N N N 36.875 42.292 8.342  4.436  -1.265 0.749  CY2  A1EQF 23 
A1EQF CY6  C14 C  0 1 N N N N N N 38.146 41.630 8.847  4.613  -0.444 -0.499 CY6  A1EQF 24 
A1EQF OY6  O6  O  0 1 N N N N N N 39.176 41.793 8.164  5.721  -0.310 -0.961 OY6  A1EQF 25 
A1EQF OY2  O7  O  0 1 N N N N N N 38.081 40.993 9.937  3.584  0.139  -1.107 OY2  A1EQF 26 
A1EQF CY4  C15 C  0 1 N N N N N N 36.081 38.378 10.581 2.474  2.416  0.496  CY4  A1EQF 27 
A1EQF CY8  C16 C  0 1 N N N N N N 37.057 38.482 11.743 1.804  2.519  -0.864 CY8  A1EQF 28 
A1EQF OY8  O8  O  0 1 N N N N N N 37.760 37.439 11.969 1.604  3.581  -1.404 OY8  A1EQF 29 
A1EQF OY4  O9  O  0 1 N N N N N N 37.130 39.533 12.409 1.444  1.337  -1.436 OY4  A1EQF 30 
A1EQF H1   H1  H  0 1 N N N N N N 28.338 43.810 17.376 -7.210 -1.039 1.972  H1   A1EQF 31 
A1EQF H2   H2  H  0 1 N N N N N N 29.746 44.847 16.969 -8.253 -0.115 0.844  H2   A1EQF 32 
A1EQF H32  H3  H  0 1 N N N N N N 27.404 44.216 15.333 -6.822 -2.611 0.325  H32  A1EQF 33 
A1EQF H31  H4  H  0 1 N N N N N N 28.752 45.350 14.976 -7.865 -1.687 -0.803 H31  A1EQF 34 
A1EQF H71  H5  H  0 1 N N N N N N 31.584 42.417 12.804 -3.133 0.473  1.129  H71  A1EQF 35 
A1EQF H72  H6  H  0 1 N N N N N N 32.634 42.191 14.244 -2.829 -0.743 -0.135 H72  A1EQF 36 
A1EQF H62  H7  H  0 1 N N N N N N 29.961 40.803 13.778 -4.394 1.853  -0.500 H62  A1EQF 37 
A1EQF H61  H8  H  0 1 N N N N N N 30.995 40.685 15.242 -4.090 0.638  -1.764 H61  A1EQF 38 
A1EQF H3   H9  H  0 1 N N N N N N 32.890 40.006 13.726 -1.704 1.006  -1.393 H3   A1EQF 39 
A1EQF H5   H11 H  0 1 N N N N N N 33.006 40.956 10.937 -0.902 0.103  1.204  H5   A1EQF 40 
A1EQF HY12 H12 H  0 0 N N N N N N 34.668 38.944 12.703 0.199  2.596  -0.086 HY12 A1EQF 41 
A1EQF HY11 H13 H  0 0 N N N N N N 33.422 38.460 11.504 -0.367 2.362  1.576  HY11 A1EQF 42 
A1EQF HYA2 H14 H  0 0 N N N N N N 34.097 38.794 8.964  1.744  1.503  3.187  HYA2 A1EQF 43 
A1EQF HYA1 H15 H  0 0 N N N N N N 33.449 40.311 9.676  0.975  0.100  2.439  HYA1 A1EQF 44 
A1EQF HYB2 H16 H  0 0 N N N N N N 36.047 39.966 8.119  3.896  0.830  2.103  HYB2 A1EQF 45 
A1EQF HYB1 H17 H  0 0 N N N N N N 34.559 40.813 7.578  3.280  -0.315 3.304  HYB1 A1EQF 46 
A1EQF HY31 H19 H  0 0 N N N N N N 34.588 43.417 8.206  2.778  -2.832 2.100  HY31 A1EQF 47 
A1EQF HY32 H20 H  0 0 N N N N N N 33.681 42.418 9.391  1.352  -1.800 1.860  HY32 A1EQF 48 
A1EQF HY21 H21 H  0 0 N N N N N N 36.761 42.069 7.271  5.240  -1.042 1.451  HY21 A1EQF 49 
A1EQF HY22 H22 H  0 0 N N N N N N 36.963 43.379 8.482  4.456  -2.325 0.495  HY22 A1EQF 50 
A1EQF HY41 H23 H  0 0 N N N N N N 35.553 37.414 10.625 2.569  3.393  0.969  HY41 A1EQF 51 
A1EQF HY42 H24 H  0 0 N N N N N N 36.628 38.453 9.630  3.438  1.913  0.429  HY42 A1EQF 52 
# 
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 
A1EQF C1  C2   SING N N 1  
A1EQF C1  O1   DOUB N N 2  
A1EQF C1  N5   SING N N 3  
A1EQF C2  C3   SING N N 4  
A1EQF C3  C4   SING N N 5  
A1EQF C4  O4   DOUB N N 6  
A1EQF C4  N5   SING N N 7  
A1EQF C7  C6   SING N N 8  
A1EQF C7  N8   SING N N 9  
A1EQF MN  OY1  SING N N 10 
A1EQF MN  OY3  SING N N 11 
A1EQF MN  OY2  SING N N 12 
A1EQF MN  OY4  SING N N 13 
A1EQF C6  N5   SING N N 14 
A1EQF N8  CY5  SING N N 15 
A1EQF CY5 OY1  SING N N 16 
A1EQF CY5 CY1  SING N N 17 
A1EQF CY1 NYA  SING N N 18 
A1EQF NYA CYA  SING N N 19 
A1EQF NYA CY4  SING N N 20 
A1EQF CYA CYB  SING N N 21 
A1EQF CYB NYB  SING N N 22 
A1EQF NYB CY3  SING N N 23 
A1EQF NYB CY2  SING N N 24 
A1EQF CY3 CY7  SING N N 25 
A1EQF CY7 OY7  DOUB N N 26 
A1EQF CY7 OY3  SING N N 27 
A1EQF CY2 CY6  SING N N 28 
A1EQF CY6 OY6  DOUB N N 29 
A1EQF CY6 OY2  SING N N 30 
A1EQF CY4 CY8  SING N N 31 
A1EQF CY8 OY8  DOUB N N 32 
A1EQF CY8 OY4  SING N N 33 
A1EQF C2  H1   SING N N 34 
A1EQF C2  H2   SING N N 35 
A1EQF C3  H32  SING N N 36 
A1EQF C3  H31  SING N N 37 
A1EQF C7  H71  SING N N 38 
A1EQF C7  H72  SING N N 39 
A1EQF C6  H62  SING N N 40 
A1EQF C6  H61  SING N N 41 
A1EQF N8  H3   SING N N 42 
A1EQF CY5 H5   SING N N 43 
A1EQF CY1 HY12 SING N N 44 
A1EQF CY1 HY11 SING N N 45 
A1EQF CYA HYA2 SING N N 46 
A1EQF CYA HYA1 SING N N 47 
A1EQF CYB HYB2 SING N N 48 
A1EQF CYB HYB1 SING N N 49 
A1EQF CY3 HY31 SING N N 50 
A1EQF CY3 HY32 SING N N 51 
A1EQF CY2 HY21 SING N N 52 
A1EQF CY2 HY22 SING N N 53 
A1EQF CY4 HY41 SING N N 54 
A1EQF CY4 HY42 SING N N 55 
# 
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 
A1EQF InChI            InChI                1.06  "InChI=1S/C16H25N4O9.Mn/c21-11(17-3-4-20-12(22)1-2-13(20)23)7-18(8-14(24)25)5-6-19(9-15(26)27)10-16(28)29;/h11,17H,1-10H2,(H,24,25)(H,26,27)(H,28,29);/q-1;+4/p-3/t11-;/m0./s1" 
A1EQF InChIKey         InChI                1.06  MONZMKOQRHPWJD-MERQFXBCSA-K                                                                                                                                                     
A1EQF SMILES_CANONICAL CACTVS               3.385 "O=C1C[N@]2CCN3CC(=O)O[Mn](O[C@@H](C2)NCCN4C(=O)CCC4=O)(O1)OC(=O)C3"                                                                                                            
A1EQF SMILES           CACTVS               3.385 "O=C1C[N]2CCN3CC(=O)O[Mn](O[CH](C2)NCCN4C(=O)CCC4=O)(O1)OC(=O)C3"                                                                                                               
A1EQF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CC(=O)N(C1=O)CCN[C@@H]2C[N@@]3CCN4CC(=O)O[Mn](O2)(OC(=O)C3)OC(=O)C4"                                                                                                         
A1EQF SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(=O)N(C1=O)CCNC2CN3CCN4CC(=O)O[Mn](O2)(OC(=O)C3)OC(=O)C4"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1EQF 
_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        "(5~{S},16~{S})-16-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylamino]-2,11,12,17-tetraoxa-5,8-diaza-1$l^{4}-manganatricyclo[6.3.3.3^{1,5}]heptadecane-3,10,13-trione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EQF "Create component"   2025-05-13 PDBC 
A1EQF "Modify coordinates" 2025-07-17 PDBC 
A1EQF "Modify name"        2025-07-17 PDBC 
A1EQF "Initial release"    2025-07-23 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EQF 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
