data_OUU
# 
_chem_comp.id                                    OUU 
_chem_comp.name                                  "(1~{S},2~{R},3~{R},4~{S},6~{S})-2-(2-acetamidoethoxy)-3,4,6-tris(oxidanyl)cyclohexane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H19 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-21 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        277.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OUU 
_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        8B0B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_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 
OUU C4   C1  C 0 1 N N R N N N -14.694 17.341 17.600 0.792  -0.035 0.276  C4   OUU 1  
OUU C5   C2  C 0 1 N N S N N N -14.682 16.798 19.043 1.656  0.829  -0.645 C5   OUU 2  
OUU C8   C3  C 0 1 N N N N N N -14.923 19.679 17.039 -1.367 0.142  1.302  C8   OUU 3  
OUU C12  C4  C 0 1 N N N N N N -12.552 23.251 16.546 -5.272 -1.064 -1.414 C12  OUU 4  
OUU C3   C5  C 0 1 N N R N N N -13.797 16.495 16.689 0.971  -1.509 -0.092 C3   OUU 5  
OUU C2   C6  C 0 1 N N S N N N -14.314 15.065 16.713 2.441  -1.901 0.071  C2   OUU 6  
OUU C1   C7  C 0 1 N N N N N N -14.173 14.484 18.119 3.304  -1.037 -0.850 C1   OUU 7  
OUU C7   C8  C 0 1 N N S N N N -14.966 15.284 19.133 3.125  0.437  -0.481 C7   OUU 8  
OUU C6   C9  C 0 1 N N N N N N -15.555 17.625 19.998 1.480  2.281  -0.282 C6   OUU 9  
OUU O6A  O1  O 0 1 N N N N N N -16.749 17.449 20.028 0.739  2.593  0.621  O6A  OUU 10 
OUU O6B  O2  O 0 1 N N N N N N -15.020 18.409 20.717 2.145  3.228  -0.961 O6B  OUU 11 
OUU O4   O3  O 0 1 N N N N N N -14.159 18.654 17.686 -0.581 0.331  0.124  O4   OUU 12 
OUU O3   O4  O 0 1 N N N N N N -13.727 16.941 15.318 0.164  -2.316 0.768  O3   OUU 13 
OUU O2   O5  O 0 1 N N N N N N -13.642 14.275 15.722 2.608  -3.278 -0.273 O2   OUU 14 
OUU O8   O6  O 0 1 N N N N N N -16.342 15.005 18.901 3.525  0.641  0.875  O8   OUU 15 
OUU C9   C10 C 0 1 N N N N N N -14.231 21.025 17.154 -2.811 0.564  1.025  C9   OUU 16 
OUU N10  N1  N 0 1 N N N N N N -12.772 20.968 17.282 -3.397 -0.328 0.021  N10  OUU 17 
OUU C11  C11 C 0 1 N N N N N N -11.942 22.013 17.123 -4.670 -0.146 -0.382 C11  OUU 18 
OUU O13  O7  O 0 1 N N N N N N -10.742 21.968 17.419 -5.331 0.757  0.086  O13  OUU 19 
OUU H4   H1  H 0 1 N N N N N N -15.723 17.348 17.212 1.097  0.120  1.311  H4   OUU 20 
OUU H5   H2  H 0 1 N N N N N N -13.649 16.926 19.399 1.351  0.674  -1.680 H5   OUU 21 
OUU H81  H3  H 0 1 N N N N N N -15.914 19.742 17.512 -1.344 -0.909 1.589  H81  OUU 22 
OUU H8   H4  H 0 1 N N N N N N -15.040 19.424 15.975 -0.960 0.749  2.112  H8   OUU 23 
OUU H122 H5  H 0 0 N N N N N N -11.782 24.031 16.452 -5.258 -2.088 -1.042 H122 OUU 24 
OUU H12  H6  H 0 1 N N N N N N -12.968 23.026 15.553 -6.301 -0.763 -1.612 H12  OUU 25 
OUU H121 H7  H 0 0 N N N N N N -13.355 23.607 17.208 -4.692 -1.004 -2.336 H121 OUU 26 
OUU H3   H8  H 0 1 N N N N N N -12.784 16.497 17.118 0.666  -1.664 -1.127 H3   OUU 27 
OUU H2   H9  H 0 1 N N N N N N -15.387 15.095 16.473 2.745  -1.746 1.106  H2   OUU 28 
OUU H6   H10 H 0 1 N N N N N N -14.540 13.447 18.116 4.351  -1.316 -0.734 H6   OUU 29 
OUU H1   H11 H 0 1 N N N N N N -13.111 14.496 18.406 2.999  -1.192 -1.885 H1   OUU 30 
OUU H9   H12 H 0 1 N N N N N N -14.685 14.944 20.140 3.741  1.053  -1.138 H9   OUU 31 
OUU H7   H13 H 0 1 N N N N N N -15.670 18.828 21.268 2.000  4.146  -0.692 H7   OUU 32 
OUU HO3  H14 H 0 1 N N N N N N -13.405 17.834 15.291 0.228  -3.265 0.591  HO3  OUU 33 
OUU HO2  H15 H 0 1 N N N N N N -13.974 13.385 15.747 3.517  -3.596 -0.193 HO2  OUU 34 
OUU H11  H16 H 0 1 N N N N N N -16.869 15.733 19.207 4.448  0.412  1.052  H11  OUU 35 
OUU H91  H17 H 0 1 N N N N N N -14.471 21.609 16.253 -3.391 0.504  1.946  H91  OUU 36 
OUU H92  H18 H 0 1 N N N N N N -14.631 21.538 18.041 -2.825 1.589  0.653  H92  OUU 37 
OUU HN10 H19 H 0 0 N N N N N N -12.363 20.083 17.505 -2.868 -1.050 -0.353 HN10 OUU 38 
# 
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 
OUU O3  C3   SING N N 1  
OUU O2  C2   SING N N 2  
OUU C12 C11  SING N N 3  
OUU C3  C2   SING N N 4  
OUU C3  C4   SING N N 5  
OUU C2  C1   SING N N 6  
OUU C8  C9   SING N N 7  
OUU C8  O4   SING N N 8  
OUU C11 N10  SING N N 9  
OUU C11 O13  DOUB N N 10 
OUU C9  N10  SING N N 11 
OUU C4  O4   SING N N 12 
OUU C4  C5   SING N N 13 
OUU C1  C7   SING N N 14 
OUU O8  C7   SING N N 15 
OUU C5  C7   SING N N 16 
OUU C5  C6   SING N N 17 
OUU C6  O6A  DOUB N N 18 
OUU C6  O6B  SING N N 19 
OUU C4  H4   SING N N 20 
OUU C5  H5   SING N N 21 
OUU C8  H81  SING N N 22 
OUU C8  H8   SING N N 23 
OUU C12 H122 SING N N 24 
OUU C12 H12  SING N N 25 
OUU C12 H121 SING N N 26 
OUU C3  H3   SING N N 27 
OUU C2  H2   SING N N 28 
OUU C1  H6   SING N N 29 
OUU C1  H1   SING N N 30 
OUU C7  H9   SING N N 31 
OUU O6B H7   SING N N 32 
OUU O3  HO3  SING N N 33 
OUU O2  HO2  SING N N 34 
OUU O8  H11  SING N N 35 
OUU C9  H91  SING N N 36 
OUU C9  H92  SING N N 37 
OUU N10 HN10 SING N N 38 
# 
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 
OUU InChI            InChI                1.06    "InChI=1S/C11H19NO7/c1-5(13)12-2-3-19-10-8(11(17)18)6(14)4-7(15)9(10)16/h6-10,14-16H,2-4H2,1H3,(H,12,13)(H,17,18)/t6-,7-,8-,9+,10+/m0/s1" 
OUU InChIKey         InChI                1.06    PCCLVLLYDLIJIM-RXKWGBCNSA-N                                                                                                               
OUU SMILES_CANONICAL CACTVS               3.385   "CC(=O)NCCO[C@H]1[C@H](O)[C@@H](O)C[C@H](O)[C@@H]1C(O)=O"                                                                                 
OUU SMILES           CACTVS               3.385   "CC(=O)NCCO[CH]1[CH](O)[CH](O)C[CH](O)[CH]1C(O)=O"                                                                                        
OUU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)NCCO[C@@H]1[C@H]([C@H](C[C@@H]([C@H]1O)O)O)C(=O)O"                                                                                 
OUU SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)NCCOC1C(C(CC(C1O)O)O)C(=O)O"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           OUU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "(1~{S},2~{R},3~{R},4~{S},6~{S})-2-(2-acetamidoethoxy)-3,4,6-tris(oxidanyl)cyclohexane-1-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OUU "Create component" 2022-09-21 PDBE 
OUU "Initial release"  2022-12-28 RCSB 
OUU "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            OUU 
_pdbx_chem_comp_pcm.modified_residue_id                GLU 
_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               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OE2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
