data_UUX
# 
_chem_comp.id                                    UUX 
_chem_comp.name                                  "(2R,3S,4S)-6-benzyl-2-tert-butyl-5-methyl-4-phenyl-3-(1H-tetrazol-5-yl)-1,2,3,4-tetrahydropyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H29 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-09 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        387.521 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UUX 
_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        7FY4 
_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 
UUX C02 C1  C 0 1 Y N N 15.534 -3.913 -19.459 -2.692 0.250  0.705  C02 UUX 1  
UUX N03 N1  N 0 1 Y N N 15.176 -2.936 -18.564 -3.997 0.244  0.588  N03 UUX 2  
UUX C07 C2  C 0 1 N N R 16.715 -3.474 -21.747 -1.020 -0.004 -1.117 C07 UUX 3  
UUX C10 C3  C 0 1 Y N N 13.134 -4.093 -20.730 0.134  -2.283 0.487  C10 UUX 4  
UUX C11 C4  C 0 1 N N N 18.156 -3.371 -21.246 -2.051 0.438  -2.157 C11 UUX 5  
UUX C13 C5  C 0 1 N N N 18.597 -4.752 -20.822 -2.954 -0.744 -2.514 C13 UUX 6  
UUX C15 C6  C 0 1 N N N 14.130 -3.683 -22.981 0.254  -0.005 1.388  C15 UUX 7  
UUX C16 C7  C 0 1 N N N 15.323 -3.408 -23.731 0.391  1.041  0.609  C16 UUX 8  
UUX C17 C8  C 0 1 N N N 15.292 -3.224 -25.263 1.349  2.133  1.012  C17 UUX 9  
UUX C18 C9  C 0 1 N N N 12.763 -3.767 -23.734 1.056  -0.065 2.662  C18 UUX 10 
UUX C19 C10 C 0 1 Y N N 12.227 -3.039 -20.437 -0.025 -3.564 0.981  C19 UUX 11 
UUX C20 C11 C 0 1 Y N N 11.138 -3.254 -19.590 0.707  -4.607 0.447  C20 UUX 12 
UUX C21 C12 C 0 1 Y N N 10.921 -4.506 -19.002 1.598  -4.370 -0.583 C21 UUX 13 
UUX C22 C13 C 0 1 Y N N 11.812 -5.566 -19.290 1.757  -3.089 -1.078 C22 UUX 14 
UUX C23 C14 C 0 1 Y N N 12.909 -5.353 -20.150 1.026  -2.045 -0.542 C23 UUX 15 
UUX C24 C15 C 0 1 Y N N 16.702 -3.052 -25.767 2.705  1.857  0.417  C24 UUX 16 
UUX C25 C16 C 0 1 Y N N 17.372 -1.820 -25.683 3.026  2.354  -0.832 C25 UUX 17 
UUX C26 C17 C 0 1 Y N N 18.688 -1.658 -26.150 4.270  2.101  -1.378 C26 UUX 18 
UUX C27 C18 C 0 1 Y N N 19.338 -2.745 -26.729 5.194  1.350  -0.675 C27 UUX 19 
UUX C28 C19 C 0 1 Y N N 18.665 -3.975 -26.833 4.873  0.853  0.574  C28 UUX 20 
UUX N01 N2  N 0 1 Y N N 15.907 -5.027 -18.785 -2.382 1.269  1.527  N01 UUX 21 
UUX N04 N3  N 0 1 Y N N 15.307 -3.467 -17.319 -4.465 1.210  1.301  N04 UUX 22 
UUX N05 N4  N 0 1 Y N N 15.761 -4.738 -17.456 -3.492 1.832  1.870  N05 UUX 23 
UUX N06 N5  N 0 1 N N N 16.569 -3.326 -23.127 -0.321 1.171  -0.576 N06 UUX 24 
UUX C08 C20 C 0 1 N N S 15.525 -3.715 -20.977 -1.726 -0.705 0.052  C08 UUX 25 
UUX C09 C21 C 0 1 N N S 14.252 -3.855 -21.582 -0.668 -1.146 1.066  C09 UUX 26 
UUX C12 C22 C 0 1 N N N 18.246 -2.437 -20.039 -2.901 1.573  -1.582 C12 UUX 27 
UUX C14 C23 C 0 1 N N N 19.087 -2.831 -22.306 -1.331 0.928  -3.415 C14 UUX 28 
UUX C29 C24 C 0 1 Y N N 17.361 -4.118 -26.355 3.631  1.110  1.122  C29 UUX 29 
UUX H9  H9  H 0 1 N N N 16.587 -2.390 -21.613 -0.301 -0.683 -1.576 H9  UUX 30 
UUX H35 H15 H 0 1 N N N 18.538 -5.436 -21.681 -3.689 -0.430 -3.255 H35 UUX 31 
UUX H36 H16 H 0 1 N N N 19.634 -4.710 -20.458 -2.349 -1.553 -2.924 H36 UUX 32 
UUX H34 H17 H 0 1 N N N 17.941 -5.116 -20.018 -3.468 -1.093 -1.618 H34 UUX 33 
UUX H40 H20 H 0 1 N N N 14.839 -4.110 -25.731 0.980  3.092  0.648  H40 UUX 34 
UUX H41 H21 H 0 1 N N N 14.699 -2.332 -25.515 1.428  2.164  2.099  H41 UUX 35 
UUX H44 H22 H 0 1 N N N 11.960 -3.983 -23.014 1.739  0.784  2.702  H44 UUX 36 
UUX H42 H23 H 0 1 N N N 12.560 -2.808 -24.233 0.382  -0.028 3.518  H42 UUX 37 
UUX H43 H24 H 0 1 N N N 12.807 -4.569 -24.485 1.627  -0.993 2.689  H43 UUX 38 
UUX H45 H25 H 0 1 N N N 12.381 -2.063 -20.873 -0.722 -3.749 1.786  H45 UUX 39 
UUX H46 H26 H 0 1 N N N 10.454 -2.444 -19.386 0.582  -5.608 0.833  H46 UUX 40 
UUX H47 H27 H 0 1 N N N 10.084 -4.660 -18.337 2.170  -5.185 -1.000 H47 UUX 41 
UUX H48 H28 H 0 1 N N N 11.652 -6.540 -18.851 2.454  -2.904 -1.882 H48 UUX 42 
UUX H49 H29 H 0 1 N N N 13.584 -6.168 -20.365 1.151  -1.044 -0.929 H49 UUX 43 
UUX H50 H30 H 0 1 N N N 16.862 -0.974 -25.247 2.305  2.941  -1.382 H50 UUX 44 
UUX H51 H31 H 0 1 N N N 19.188 -0.705 -26.061 4.521  2.489  -2.355 H51 UUX 45 
UUX H52 H32 H 0 1 N N N 20.349 -2.644 -27.095 6.166  1.151  -1.103 H52 UUX 46 
UUX H53 H33 H 0 1 N N N 19.162 -4.819 -27.288 5.595  0.266  1.123  H53 UUX 47 
UUX H17 H34 H 0 1 N N N 16.226 -5.889 -19.180 -1.492 1.532  1.809  H17 UUX 48 
UUX H29 H46 H 0 1 N N N 17.136 -4.033 -23.549 -0.356 2.023  -1.040 H29 UUX 49 
UUX H57 H50 H 0 1 N N N 15.366 -2.634 -20.852 -2.266 -1.577 -0.317 H57 UUX 50 
UUX H61 H54 H 0 1 N N N 14.410 -4.936 -21.709 -1.161 -1.481 1.979  H61 UUX 51 
UUX H33 H58 H 0 1 N N N 17.927 -1.426 -20.333 -3.701 1.154  -0.971 H33 UUX 52 
UUX H31 H59 H 0 1 N N N 17.591 -2.809 -19.238 -2.275 2.220  -0.967 H31 UUX 53 
UUX H32 H60 H 0 1 N N N 19.285 -2.404 -19.678 -3.333 2.153  -2.398 H32 UUX 54 
UUX H38 H61 H 0 1 N N N 19.049 -3.480 -23.193 -0.688 1.770  -3.160 H38 UUX 55 
UUX H37 H62 H 0 1 N N N 18.776 -1.813 -22.583 -0.725 0.119  -3.825 H37 UUX 56 
UUX H39 H63 H 0 1 N N N 20.114 -2.807 -21.914 -2.066 1.243  -4.156 H39 UUX 57 
UUX H54 H64 H 0 1 N N N 16.861 -5.071 -26.445 3.382  0.725  2.100  H54 UUX 58 
# 
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 
UUX C10 C19 DOUB Y N 1  
UUX C10 C23 SING Y N 2  
UUX C11 C12 SING N N 3  
UUX C11 C13 SING N N 4  
UUX C11 C14 SING N N 5  
UUX C15 C16 DOUB N N 6  
UUX C15 C18 SING N N 7  
UUX C16 C17 SING N N 8  
UUX C17 C24 SING N N 9  
UUX C19 C20 SING Y N 10 
UUX C20 C21 DOUB Y N 11 
UUX C21 C22 SING Y N 12 
UUX C22 C23 DOUB Y N 13 
UUX C24 C25 DOUB Y N 14 
UUX C24 C29 SING Y N 15 
UUX C25 C26 SING Y N 16 
UUX C26 C27 DOUB Y N 17 
UUX C27 C28 SING Y N 18 
UUX C28 C29 DOUB Y N 19 
UUX C07 H9  SING N N 20 
UUX C13 H35 SING N N 21 
UUX C13 H36 SING N N 22 
UUX C13 H34 SING N N 23 
UUX C17 H40 SING N N 24 
UUX C17 H41 SING N N 25 
UUX C18 H44 SING N N 26 
UUX C18 H42 SING N N 27 
UUX C18 H43 SING N N 28 
UUX C19 H45 SING N N 29 
UUX C20 H46 SING N N 30 
UUX C21 H47 SING N N 31 
UUX C22 H48 SING N N 32 
UUX C23 H49 SING N N 33 
UUX C25 H50 SING N N 34 
UUX C26 H51 SING N N 35 
UUX C27 H52 SING N N 36 
UUX C28 H53 SING N N 37 
UUX N01 H17 SING N N 38 
UUX N06 H29 SING N N 39 
UUX C08 H57 SING N N 40 
UUX C09 H61 SING N N 41 
UUX C12 H33 SING N N 42 
UUX C12 H31 SING N N 43 
UUX C12 H32 SING N N 44 
UUX C14 H38 SING N N 45 
UUX C14 H37 SING N N 46 
UUX C14 H39 SING N N 47 
UUX C29 H54 SING N N 48 
UUX C16 N06 SING N N 49 
UUX N06 C07 SING N N 50 
UUX C07 C08 SING N N 51 
UUX C08 C09 SING N N 52 
UUX C09 C15 SING N N 53 
UUX C09 C10 SING N N 54 
UUX C08 C02 SING N N 55 
UUX C02 N03 DOUB Y N 56 
UUX N03 N04 SING Y N 57 
UUX N04 N05 DOUB Y N 58 
UUX N05 N01 SING Y N 59 
UUX N01 C02 SING Y N 60 
UUX C11 C07 SING N N 61 
# 
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 
UUX SMILES           ACDLabs              12.01 "CC(C)(C)C1NC(Cc2ccccc2)=C(C)C(C1c1nnn[NH]1)c1ccccc1"                                                                                                                        
UUX InChI            InChI                1.06  "InChI=1S/C24H29N5/c1-16-19(15-17-11-7-5-8-12-17)25-22(24(2,3)4)21(23-26-28-29-27-23)20(16)18-13-9-6-10-14-18/h5-14,20-22,25H,15H2,1-4H3,(H,26,27,28,29)/t20-,21+,22-/m1/s1" 
UUX InChIKey         InChI                1.06  DVXCHZGZZPDKCD-BHIFYINESA-N                                                                                                                                                  
UUX SMILES_CANONICAL CACTVS               3.385 "CC1=C(Cc2ccccc2)N[C@H]([C@H]([C@H]1c3ccccc3)c4[nH]nnn4)C(C)(C)C"                                                                                                            
UUX SMILES           CACTVS               3.385 "CC1=C(Cc2ccccc2)N[CH]([CH]([CH]1c3ccccc3)c4[nH]nnn4)C(C)(C)C"                                                                                                               
UUX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(NC(C(C1c2ccccc2)c3[nH]nnn3)C(C)(C)C)Cc4ccccc4"                                                                                                                        
UUX SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(NC(C(C1c2ccccc2)c3[nH]nnn3)C(C)(C)C)Cc4ccccc4"                                                                                                                        
# 
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 
UUX "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,3S,4S)-6-benzyl-2-tert-butyl-5-methyl-4-phenyl-3-(1H-tetrazol-5-yl)-1,2,3,4-tetrahydropyridine"            
UUX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-~{tert}-butyl-5-methyl-4-phenyl-6-(phenylmethyl)-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-1,2,3,4-tetrahydropyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UUX "Create component" 2023-05-09 RCSB 
UUX "Initial release"  2023-06-14 RCSB 
# 
