data_UQH
# 
_chem_comp.id                                    UQH 
_chem_comp.name                                  "(2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H36 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-23 
_chem_comp.pdbx_modified_date                    2023-02-17 
_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                        456.578 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UQH 
_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        8E6G 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
UQH N1  N1  N 0 1 N N N -35.730 -30.411 -69.035 5.664  0.303  -0.041 N1  UQH 1  
UQH N3  N2  N 0 1 Y N N -45.173 -28.022 -69.173 -7.552 -3.515 -0.678 N3  UQH 2  
UQH C4  C1  C 0 1 N N N -34.027 -28.828 -68.300 6.869  2.107  -1.176 C4  UQH 3  
UQH C5  C2  C 0 1 N N N -36.581 -29.814 -68.427 4.545  1.236  0.150  C5  UQH 4  
UQH C6  C3  C 0 1 N N N -36.718 -30.382 -66.982 3.222  0.477  0.030  C6  UQH 5  
UQH C7  C4  C 0 1 N N N -37.418 -29.382 -66.017 2.057  1.448  0.229  C7  UQH 6  
UQH C8  C5  C 0 1 N N N -38.115 -30.100 -64.826 0.734  0.689  0.109  C8  UQH 7  
UQH C10 C6  C 0 1 N N N -40.145 -28.505 -64.797 -1.755 0.901  0.189  C10 UQH 8  
UQH C13 C7  C 0 1 Y N N -43.666 -25.366 -63.876 -6.548 1.792  0.430  C13 UQH 9  
UQH C15 C8  C 0 1 N N N -43.585 -22.989 -62.342 -8.686 2.912  -0.526 C15 UQH 10 
UQH C17 C9  C 0 1 Y N N -44.370 -25.545 -65.069 -6.805 0.459  0.181  C17 UQH 11 
UQH C20 C10 C 0 1 Y N N -45.916 -25.961 -67.529 -4.971 -2.777 -0.371 C20 UQH 12 
UQH C21 C11 C 0 1 Y N N -46.597 -26.191 -68.755 -5.283 -4.104 -0.628 C21 UQH 13 
UQH C22 C12 C 0 1 Y N N -46.173 -27.263 -69.559 -6.619 -4.443 -0.779 C22 UQH 14 
UQH C24 C13 C 0 1 N N N -36.138 -31.801 -69.234 5.679  -0.723 1.010  C24 UQH 15 
UQH C1  C14 C 0 1 N N R -33.755 -32.536 -69.252 8.123  -1.056 0.624  C1  UQH 16 
UQH O1  O1  O 0 1 N N N -32.718 -33.217 -70.074 9.133  -2.007 0.279  O1  UQH 17 
UQH C2  C15 C 0 1 N N R -33.351 -31.134 -69.045 8.065  0.039  -0.444 C2  UQH 18 
UQH N2  N3  N 0 1 N N N -41.336 -28.329 -63.946 -2.870 1.831  0.379  N2  UQH 19 
UQH O2  O2  O 0 1 N N N -32.164 -31.106 -68.233 9.313  0.735  -0.482 O2  UQH 20 
UQH C3  C16 C 0 1 N N R -34.457 -30.310 -68.343 6.943  1.021  -0.101 C3  UQH 21 
UQH O3  O3  O 0 1 N N N -34.135 -28.297 -69.600 6.681  1.498  -2.455 O3  UQH 22 
UQH N4  N4  N 0 1 Y N N -44.526 -27.811 -68.018 -7.273 -2.285 -0.440 N4  UQH 23 
UQH O4  O4  O 0 1 N N N -35.441 -34.028 -69.951 6.792  -2.743 1.732  O4  UQH 24 
UQH C9  C17 C 0 1 N N N -38.982 -29.129 -63.976 -0.432 1.660  0.308  C9  UQH 25 
UQH C11 C18 C 0 1 Y N N -42.384 -27.368 -64.334 -4.186 1.366  0.314  C11 UQH 26 
UQH C12 C19 C 0 1 Y N N -42.673 -26.277 -63.508 -5.245 2.248  0.494  C12 UQH 27 
UQH C14 C20 C 0 1 N N N -43.984 -24.164 -62.967 -7.691 2.754  0.625  C14 UQH 28 
UQH C16 C21 C 0 1 N N N -44.881 -23.461 -62.173 -9.098 2.165  0.744  C16 UQH 29 
UQH C18 C22 C 0 1 Y N N -44.082 -26.636 -65.893 -5.750 -0.432 -0.007 C18 UQH 30 
UQH C19 C23 C 0 1 Y N N -44.859 -26.833 -67.209 -6.025 -1.864 -0.280 C19 UQH 31 
UQH C23 C24 C 0 1 Y N N -43.089 -27.547 -65.526 -4.437 0.026  0.058  C23 UQH 32 
UQH C25 C25 C 0 1 N N S -35.032 -32.639 -69.933 6.763  -1.757 0.699  C25 UQH 33 
UQH H2  H2  H 0 1 N N N -32.986 -28.753 -67.953 6.032  2.772  -0.964 H2  UQH 34 
UQH H3  H3  H 0 1 N N N -34.683 -28.270 -67.615 7.796  2.680  -1.179 H3  UQH 35 
UQH H4  H4  H 0 1 N N N -36.309 -28.750 -68.373 4.615  1.690  1.138  H4  UQH 36 
UQH H5  H5  H 0 1 N N N -37.542 -29.921 -68.951 4.587  2.015  -0.612 H5  UQH 37 
UQH H6  H6  H 0 1 N N N -37.310 -31.309 -67.021 3.152  0.023  -0.958 H6  UQH 38 
UQH H7  H7  H 0 1 N N N -35.713 -30.604 -66.593 3.180  -0.302 0.792  H7  UQH 39 
UQH H8  H8  H 0 1 N N N -36.663 -28.688 -65.619 2.127  1.902  1.217  H8  UQH 40 
UQH H9  H9  H 0 1 N N N -38.175 -28.817 -66.581 2.099  2.227  -0.532 H9  UQH 41 
UQH H10 H10 H 0 1 N N N -38.762 -30.896 -65.223 0.664  0.235  -0.879 H10 UQH 42 
UQH H11 H11 H 0 1 N N N -37.343 -30.543 -64.179 0.692  -0.090 0.871  H11 UQH 43 
UQH H12 H12 H 0 1 N N N -39.830 -27.526 -65.186 -1.797 0.122  0.950  H12 UQH 44 
UQH H13 H13 H 0 1 N N N -40.394 -29.171 -65.637 -1.825 0.447  -0.800 H13 UQH 45 
UQH H14 H14 H 0 1 N N N -42.873 -23.026 -61.505 -9.115 3.901  -0.689 H14 UQH 46 
UQH H15 H15 H 0 1 N N N -43.403 -22.083 -62.939 -8.515 2.320  -1.425 H15 UQH 47 
UQH H16 H16 H 0 1 N N N -45.137 -24.840 -65.354 -7.825 0.106  0.131  H16 UQH 48 
UQH H17 H17 H 0 1 N N N -46.198 -25.152 -66.871 -3.947 -2.460 -0.244 H17 UQH 49 
UQH H18 H18 H 0 1 N N N -47.418 -25.559 -69.061 -4.507 -4.851 -0.708 H18 UQH 50 
UQH H19 H19 H 0 1 N N N -46.671 -27.463 -70.496 -6.897 -5.467 -0.980 H19 UQH 51 
UQH H20 H20 H 0 1 N N N -37.044 -31.819 -69.857 5.888  -0.254 1.971  H20 UQH 52 
UQH H21 H21 H 0 1 N N N -36.358 -32.250 -68.254 4.708  -1.216 1.050  H21 UQH 53 
UQH H22 H22 H 0 1 N N N -33.821 -33.038 -68.276 8.357  -0.611 1.590  H22 UQH 54 
UQH H23 H23 H 0 1 N N N -31.877 -33.156 -69.637 9.224  -2.731 0.913  H23 UQH 55 
UQH H24 H24 H 0 1 N N N -33.143 -30.670 -70.021 7.870  -0.411 -1.417 H24 UQH 56 
UQH H25 H25 H 0 1 N N N -41.776 -29.224 -63.877 -2.695 2.770  0.550  H25 UQH 57 
UQH H26 H26 H 0 1 N N N -31.896 -30.205 -68.094 10.071 0.172  -0.692 H26 UQH 58 
UQH H27 H27 H 0 1 N N N -34.564 -30.675 -67.311 7.147  1.482  0.866  H27 UQH 59 
UQH H28 H28 H 0 1 N N N -33.874 -27.384 -69.592 6.625  2.129  -3.186 H28 UQH 60 
UQH H29 H29 H 0 1 N N N -36.277 -34.107 -70.395 5.961  -3.227 1.837  H29 UQH 61 
UQH H30 H30 H 0 1 N N N -39.407 -29.685 -63.127 -0.361 2.114  1.297  H30 UQH 62 
UQH H31 H31 H 0 1 N N N -38.340 -28.319 -63.600 -0.389 2.439  -0.453 H31 UQH 63 
UQH H32 H32 H 0 1 N N N -42.128 -26.139 -62.586 -5.049 3.293  0.685  H32 UQH 64 
UQH H33 H33 H 0 1 N N N -43.659 -24.742 -62.089 -7.464 3.639  1.219  H33 UQH 65 
UQH H34 H34 H 0 1 N N N -45.725 -22.929 -62.636 -9.797 2.662  1.417  H34 UQH 66 
UQH H35 H35 H 0 1 N N N -45.195 -23.871 -61.202 -9.196 1.081  0.681  H35 UQH 67 
UQH H36 H36 H 0 1 N N N -42.866 -28.390 -66.164 -3.615 -0.660 -0.087 H36 UQH 68 
UQH H37 H37 H 0 1 N N N -34.927 -32.274 -70.965 6.547  -2.236 -0.256 H37 UQH 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 
UQH O1  C1  SING N N 1  
UQH O4  C25 SING N N 2  
UQH C25 C1  SING N N 3  
UQH C25 C24 SING N N 4  
UQH O3  C4  SING N N 5  
UQH C22 N3  DOUB Y N 6  
UQH C22 C21 SING Y N 7  
UQH C1  C2  SING N N 8  
UQH C24 N1  SING N N 9  
UQH N3  N4  SING Y N 10 
UQH C2  C3  SING N N 11 
UQH C2  O2  SING N N 12 
UQH N1  C5  SING N N 13 
UQH N1  C3  SING N N 14 
UQH C21 C20 DOUB Y N 15 
UQH C5  C6  SING N N 16 
UQH C3  C4  SING N N 17 
UQH N4  C19 DOUB Y N 18 
UQH C20 C19 SING Y N 19 
UQH C19 C18 SING N N 20 
UQH C6  C7  SING N N 21 
UQH C7  C8  SING N N 22 
UQH C18 C23 DOUB Y N 23 
UQH C18 C17 SING Y N 24 
UQH C23 C11 SING Y N 25 
UQH C17 C13 DOUB Y N 26 
UQH C8  C9  SING N N 27 
UQH C10 C9  SING N N 28 
UQH C10 N2  SING N N 29 
UQH C11 N2  SING N N 30 
UQH C11 C12 DOUB Y N 31 
UQH C13 C12 SING Y N 32 
UQH C13 C14 SING N N 33 
UQH C14 C15 SING N N 34 
UQH C14 C16 SING N N 35 
UQH C15 C16 SING N N 36 
UQH C4  H2  SING N N 37 
UQH C4  H3  SING N N 38 
UQH C5  H4  SING N N 39 
UQH C5  H5  SING N N 40 
UQH C6  H6  SING N N 41 
UQH C6  H7  SING N N 42 
UQH C7  H8  SING N N 43 
UQH C7  H9  SING N N 44 
UQH C8  H10 SING N N 45 
UQH C8  H11 SING N N 46 
UQH C10 H12 SING N N 47 
UQH C10 H13 SING N N 48 
UQH C15 H14 SING N N 49 
UQH C15 H15 SING N N 50 
UQH C17 H16 SING N N 51 
UQH C20 H17 SING N N 52 
UQH C21 H18 SING N N 53 
UQH C22 H19 SING N N 54 
UQH C24 H20 SING N N 55 
UQH C24 H21 SING N N 56 
UQH C1  H22 SING N N 57 
UQH O1  H23 SING N N 58 
UQH C2  H24 SING N N 59 
UQH N2  H25 SING N N 60 
UQH O2  H26 SING N N 61 
UQH C3  H27 SING N N 62 
UQH O3  H28 SING N N 63 
UQH O4  H29 SING N N 64 
UQH C9  H30 SING N N 65 
UQH C9  H31 SING N N 66 
UQH C12 H32 SING N N 67 
UQH C14 H33 SING N N 68 
UQH C16 H34 SING N N 69 
UQH C16 H35 SING N N 70 
UQH C23 H36 SING N N 71 
UQH C25 H37 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 
UQH SMILES           ACDLabs              12.01 "OCC1C(O)C(O)C(O)CN1CCCCCCNc1cc(cc(c1)C1CC1)c1cccnn1"                                                                                                                                                
UQH InChI            InChI                1.06  "InChI=1S/C25H36N4O4/c30-16-22-24(32)25(33)23(31)15-29(22)11-4-2-1-3-9-26-20-13-18(17-7-8-17)12-19(14-20)21-6-5-10-27-28-21/h5-6,10,12-14,17,22-26,30-33H,1-4,7-9,11,15-16H2/t22-,23+,24-,25-/m1/s1" 
UQH InChIKey         InChI                1.06  LSJOTQOBANSWBZ-ZFFYZDHPSA-N                                                                                                                                                                          
UQH SMILES_CANONICAL CACTVS               3.385 "OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2cc(cc(c2)c3cccnn3)C4CC4"                                                                                                                             
UQH SMILES           CACTVS               3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2cc(cc(c2)c3cccnn3)C4CC4"                                                                                                                                    
UQH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(nnc1)c2cc(cc(c2)NCCCCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)C4CC4"                                                                                                                            
UQH SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(nnc1)c2cc(cc(c2)NCCCCCCN3CC(C(C(C3CO)O)O)O)C4CC4"                                                                                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
UQH "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol"       
UQH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{R},4~{R},5~{S})-1-[6-[(3-cyclopropyl-5-pyridazin-3-yl-phenyl)amino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UQH "Create component" 2022-08-23 RCSB 
UQH "Initial release"  2023-02-22 RCSB 
# 
