data_UYO
# 
_chem_comp.id                                    UYO 
_chem_comp.name                                  "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-nitro-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H43 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "25-nitro derivative of 1,25D3" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-15 
_chem_comp.pdbx_modified_date                    2023-04-21 
_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                        445.635 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UYO 
_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        8CK5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
UYO C1  C1  C 0 1 N N R -26.747 16.675 -6.254  -2.348 1.061  -0.171 C1  UYO 1  
UYO C2  C2  C 0 1 N N N -26.291 17.924 -7.013  -3.635 0.712  0.579  C2  UYO 2  
UYO C3  C3  C 0 1 N N N -25.561 17.514 -8.305  -4.572 -0.063 -0.350 C3  UYO 3  
UYO C4  C4  C 0 1 N N N -25.477 18.696 -9.291  -5.860 -0.412 0.399  C4  UYO 4  
UYO C5  C5  C 0 1 N N N -25.069 18.281 -10.717 -6.796 -1.187 -0.530 C5  UYO 5  
UYO C6  C6  C 0 1 N N N -24.833 19.460 -11.654 -6.109 -2.474 -0.989 C6  UYO 6  
UYO C11 C7  C 0 1 N N S -30.026 17.214 -4.479  1.004  1.894  1.224  C11 UYO 7  
UYO C13 C8  C 0 1 N N N -27.868 18.297 -4.513  -0.994 0.752  1.943  C13 UYO 8  
UYO C15 C9  C 0 1 N N N -32.116 16.047 -5.452  2.654  3.073  -0.325 C15 UYO 9  
UYO C16 C10 C 0 1 N N N -31.217 15.490 -6.476  1.505  3.348  -1.293 C16 UYO 10 
UYO C17 C11 C 0 1 N N N -29.770 15.379 -6.068  0.136  3.368  -0.564 C17 UYO 11 
UYO C18 C12 C 0 1 N N N -32.221 18.522 -4.764  3.201  0.858  0.706  C18 UYO 12 
UYO C19 C13 C 0 1 N N N -33.702 18.412 -5.204  4.497  0.886  0.023  C19 UYO 13 
UYO C23 C14 C 0 1 N N N -35.864 22.119 -5.826  6.829  -2.606 -0.066 C23 UYO 14 
UYO C24 C15 C 0 1 N N S -34.479 22.230 -5.244  5.402  -2.665 0.488  C24 UYO 15 
UYO C25 C16 C 0 1 N N N -33.810 20.897 -5.529  5.046  -1.297 1.035  C25 UYO 16 
UYO C26 C17 C 0 1 N N N -32.631 21.012 -6.487  4.473  -1.151 2.230  C26 UYO 17 
UYO N   N1  N 0 1 N N N -23.820 17.603 -10.606 -8.029 -1.521 0.188  N   UYO 18 
UYO C   C18 C 0 1 N N N -25.543 16.144 -5.476  -2.669 2.023  -1.316 C   UYO 19 
UYO O   O1  O 0 1 N N N -22.713 18.325 -10.140 -9.079 -1.623 -0.421 O   UYO 20 
UYO C10 C19 C 0 1 N N N -29.592 17.763 -6.894  0.207  0.919  -0.953 C10 UYO 21 
UYO C12 C20 C 0 1 N N N -29.413 18.567 -4.095  0.554  0.602  1.909  C12 UYO 22 
UYO C14 C21 C 0 1 N N N -31.539 17.158 -4.614  2.344  1.867  0.550  C14 UYO 23 
UYO C20 C22 C 0 1 N N N -34.458 19.737 -5.386  5.365  -0.134 0.181  C20 UYO 24 
UYO C21 C23 C 0 1 N N N -35.939 19.622 -5.739  6.714  -0.143 -0.509 C21 UYO 25 
UYO C22 C24 C 0 1 N N R -36.618 20.915 -5.290  6.924  -1.523 -1.142 C22 UYO 26 
UYO C7  C25 C 0 1 N N N -26.102 17.359 -11.355 -7.133 -0.326 -1.749 C7  UYO 27 
UYO C8  C26 C 0 1 N N R -27.884 16.907 -5.231  -1.362 1.725  0.792  C8  UYO 28 
UYO C9  C27 C 0 1 N N R -29.280 16.795 -5.740  -0.047 2.015  0.084  C9  UYO 29 
UYO O1  O2  O 0 1 N N N -23.762 16.470 -10.889 -8.004 -1.696 1.393  O1  UYO 30 
UYO O2  O3  O 0 1 N N N -36.651 20.953 -3.882  8.213  -1.573 -1.755 O2  UYO 31 
UYO O3  O4  O 0 1 N N N -33.783 23.275 -5.854  4.494  -3.017 -0.558 O3  UYO 32 
UYO H1  H1  H 0 1 N N N -27.071 15.913 -6.978  -1.905 0.150  -0.574 H1  UYO 33 
UYO H2  H2  H 0 1 N N N -25.609 18.508 -6.378  -3.396 0.098  1.447  H2  UYO 34 
UYO H3  H3  H 0 1 N N N -27.168 18.536 -7.268  -4.125 1.629  0.906  H3  UYO 35 
UYO H4  H4  H 0 1 N N N -26.109 16.687 -8.781  -4.812 0.550  -1.219 H4  UYO 36 
UYO H5  H5  H 0 1 N N N -24.543 17.183 -8.053  -4.082 -0.980 -0.677 H5  UYO 37 
UYO H6  H6  H 0 1 N N N -24.734 19.413 -8.912  -5.620 -1.025 1.268  H6  UYO 38 
UYO H7  H7  H 0 1 N N N -26.464 19.180 -9.338  -6.350 0.505  0.726  H7  UYO 39 
UYO H8  H8  H 0 1 N N N -24.089 20.138 -11.211 -6.776 -3.026 -1.651 H8  UYO 40 
UYO H9  H9  H 0 1 N N N -24.462 19.091 -12.621 -5.192 -2.226 -1.523 H9  UYO 41 
UYO H10 H10 H 0 1 N N N -25.778 20.002 -11.807 -5.869 -3.088 -0.120 H10 UYO 42 
UYO H11 H11 H 0 1 N N N -29.747 16.501 -3.689  0.935  2.739  1.909  H11 UYO 43 
UYO H12 H12 H 0 1 N N N -27.225 18.265 -3.621  -1.468 -0.216 1.780  H12 UYO 44 
UYO H13 H13 H 0 1 N N N -27.509 19.081 -5.195  -1.309 1.167  2.900  H13 UYO 45 
UYO H14 H14 H 0 1 N N N -33.009 16.437 -5.962  3.563  2.879  -0.894 H14 UYO 46 
UYO H15 H15 H 0 1 N N N -32.407 15.229 -4.776  2.806  3.946  0.308  H15 UYO 47 
UYO H16 H16 H 0 1 N N N -31.271 16.136 -7.364  1.668  4.316  -1.767 H16 UYO 48 
UYO H17 H17 H 0 1 N N N -31.576 14.483 -6.733  1.486  2.576  -2.062 H17 UYO 49 
UYO H18 H18 H 0 1 N N N -29.677 14.734 -5.182  0.131  4.153  0.192  H18 UYO 50 
UYO H19 H19 H 0 1 N N N -29.177 14.957 -6.893  -0.664 3.541  -1.283 H19 UYO 51 
UYO H20 H20 H 0 1 N N N -31.721 19.462 -4.582  2.941  0.021  1.337  H20 UYO 52 
UYO H22 H22 H 0 1 N N N -34.177 17.457 -5.373  4.757  1.724  -0.608 H22 UYO 53 
UYO H24 H24 H 0 1 N N N -35.782 22.028 -6.919  7.523  -2.375 0.742  H24 UYO 54 
UYO H25 H25 H 0 1 N N N -36.427 23.030 -5.575  7.089  -3.571 -0.501 H25 UYO 55 
UYO H26 H26 H 0 1 N N N -34.547 22.379 -4.156  5.348  -3.405 1.286  H26 UYO 56 
UYO H28 H28 H 0 1 N N N -32.352 21.976 -6.887  4.231  -0.163 2.595  H28 UYO 57 
UYO H29 H29 H 0 1 N N N -32.074 20.130 -6.766  4.251  -2.019 2.833  H29 UYO 58 
UYO H31 H31 H 0 1 N N N -25.836 15.243 -4.917  -3.113 2.933  -0.913 H31 UYO 59 
UYO H32 H32 H 0 1 N N N -24.734 15.893 -6.178  -1.752 2.271  -1.850 H32 UYO 60 
UYO H33 H33 H 0 1 N N N -25.192 16.914 -4.773  -3.372 1.549  -2.002 H33 UYO 61 
UYO H34 H34 H 0 1 N N N -29.232 18.770 -6.636  1.220  1.015  -1.342 H34 UYO 62 
UYO H35 H35 H 0 1 N N N -29.089 17.417 -7.809  0.088  -0.058 -0.485 H35 UYO 63 
UYO H36 H36 H 0 1 N N N -30.679 17.794 -7.063  -0.507 1.020  -1.770 H36 UYO 64 
UYO H37 H37 H 0 1 N N N -29.516 18.773 -3.019  0.844  -0.269 1.322  H37 UYO 65 
UYO H38 H38 H 0 1 N N N -29.854 19.394 -4.670  0.957  0.540  2.920  H38 UYO 66 
UYO H41 H41 H 0 1 N N N -36.058 19.493 -6.825  6.736  0.623  -1.283 H41 UYO 67 
UYO H42 H42 H 0 1 N N N -36.384 18.763 -5.217  7.501  0.049  0.221  H42 UYO 68 
UYO H43 H43 H 0 1 N N N -37.641 20.932 -5.694  6.157  -1.695 -1.897 H43 UYO 69 
UYO H44 H44 H 0 1 N N N -26.286 16.500 -10.693 -7.623 0.591  -1.422 H44 UYO 70 
UYO H45 H45 H 0 1 N N N -27.041 17.911 -11.509 -6.216 -0.077 -2.283 H45 UYO 71 
UYO H46 H46 H 0 1 N N N -25.724 17.000 -12.324 -7.800 -0.878 -2.411 H46 UYO 72 
UYO H47 H47 H 0 1 N N N -27.760 16.148 -4.444  -1.787 2.644  1.194  H47 UYO 73 
UYO H48 H48 H 0 1 N N N -37.124 20.197 -3.555  8.345  -0.913 -2.449 H48 UYO 74 
UYO H49 H49 H 0 1 N N N -32.912 23.336 -5.480  3.571  -3.072 -0.275 H49 UYO 75 
# 
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 
UYO C6  C5  SING N N 1  
UYO C7  C5  SING N N 2  
UYO O1  N   DOUB N N 3  
UYO C5  N   SING N N 4  
UYO C5  C4  SING N N 5  
UYO N   O   DOUB N N 6  
UYO C4  C3  SING N N 7  
UYO C3  C2  SING N N 8  
UYO C2  C1  SING N N 9  
UYO C10 C9  SING N N 10 
UYO C26 C25 DOUB N N 11 
UYO C16 C17 SING N N 12 
UYO C16 C15 SING N N 13 
UYO C1  C   SING N N 14 
UYO C1  C8  SING N N 15 
UYO C17 C9  SING N N 16 
UYO O3  C24 SING N N 17 
UYO C23 C22 SING N N 18 
UYO C23 C24 SING N N 19 
UYO C9  C8  SING N N 20 
UYO C9  C11 SING N N 21 
UYO C21 C20 SING N N 22 
UYO C21 C22 SING N N 23 
UYO C25 C20 SING N N 24 
UYO C25 C24 SING N N 25 
UYO C15 C14 SING N N 26 
UYO C20 C19 DOUB N Z 27 
UYO C22 O2  SING N N 28 
UYO C8  C13 SING N N 29 
UYO C19 C18 SING N N 30 
UYO C18 C14 DOUB N E 31 
UYO C14 C11 SING N N 32 
UYO C13 C12 SING N N 33 
UYO C11 C12 SING N N 34 
UYO C1  H1  SING N N 35 
UYO C2  H2  SING N N 36 
UYO C2  H3  SING N N 37 
UYO C3  H4  SING N N 38 
UYO C3  H5  SING N N 39 
UYO C4  H6  SING N N 40 
UYO C4  H7  SING N N 41 
UYO C6  H8  SING N N 42 
UYO C6  H9  SING N N 43 
UYO C6  H10 SING N N 44 
UYO C11 H11 SING N N 45 
UYO C13 H12 SING N N 46 
UYO C13 H13 SING N N 47 
UYO C15 H14 SING N N 48 
UYO C15 H15 SING N N 49 
UYO C16 H16 SING N N 50 
UYO C16 H17 SING N N 51 
UYO C17 H18 SING N N 52 
UYO C17 H19 SING N N 53 
UYO C18 H20 SING N N 54 
UYO C19 H22 SING N N 55 
UYO C23 H24 SING N N 56 
UYO C23 H25 SING N N 57 
UYO C24 H26 SING N N 58 
UYO C26 H28 SING N N 59 
UYO C26 H29 SING N N 60 
UYO C   H31 SING N N 61 
UYO C   H32 SING N N 62 
UYO C   H33 SING N N 63 
UYO C10 H34 SING N N 64 
UYO C10 H35 SING N N 65 
UYO C10 H36 SING N N 66 
UYO C12 H37 SING N N 67 
UYO C12 H38 SING N N 68 
UYO C21 H41 SING N N 69 
UYO C21 H42 SING N N 70 
UYO C22 H43 SING N N 71 
UYO C7  H44 SING N N 72 
UYO C7  H45 SING N N 73 
UYO C7  H46 SING N N 74 
UYO C8  H47 SING N N 75 
UYO O2  H48 SING N N 76 
UYO O3  H49 SING N N 77 
# 
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 
UYO InChI            InChI                1.06  "InChI=1S/C27H43NO4/c1-18(8-6-14-26(3,4)28(31)32)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(30)19(21)2/h10-11,18,22-25,29-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1" 
UYO InChIKey         InChI                1.06  SSROHWHVGDBOBJ-NKMMMXOESA-N                                                                                                                                                                                      
UYO SMILES_CANONICAL CACTVS               3.385 "C[C@H](CCCC(C)(C)[N](=O)=O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](O)C\3=C"                                                                                                                        
UYO SMILES           CACTVS               3.385 "C[CH](CCCC(C)(C)[N](=O)=O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C"                                                                                                                                   
UYO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCCC(C)(C)N(=O)=O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C"                                                                                                                       
UYO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CCCC(C)(C)N(=O)=O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C"                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           UYO 
_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~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methyl-6-nitro-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      UYO 
_pdbx_chem_comp_synonyms.name         "25-nitro derivative of 1,25D3" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UYO "Create component"     2023-02-15 PDBE 
UYO "Modify aromatic_flag" 2023-02-20 PDBE 
UYO "Initial release"      2023-04-26 RCSB 
# 
