data_UQX
# 
_chem_comp.id                                    UQX 
_chem_comp.name                                  "(3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H30 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-06 
_chem_comp.pdbx_modified_date                    2024-01-26 
_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                        534.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UQX 
_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        8U2D 
_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.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 
UQX C4  C1  C 0 1 N N N N N N -3.587  6.153  -18.911 -4.038 1.886  -0.282 C4  UQX 1  
UQX C14 C2  C 0 1 N N N N N N -5.167  9.635  -24.695 0.664  -5.416 1.300  C14 UQX 2  
UQX C5  C3  C 0 1 Y N N N N N -2.738  6.963  -17.981 -4.484 0.477  0.015  C5  UQX 3  
UQX C6  C4  C 0 1 Y N N N N N -2.835  8.321  -17.893 -3.770 -0.423 0.725  C6  UQX 4  
UQX C11 C5  C 0 1 Y N N N N N -6.257  10.860 -21.263 0.655  -2.139 -0.575 C11 UQX 5  
UQX C7  C6  C 0 1 N N N N N N -3.787  9.152  -18.701 -2.414 -0.127 1.325  C7  UQX 6  
UQX C8  C7  C 0 1 N N N N N N -6.035  8.427  -19.594 -0.684 1.304  0.334  C8  UQX 7  
UQX C9  C8  C 0 1 N N R N N N -6.669  9.688  -19.038 0.259  0.129  0.346  C9  UQX 8  
UQX C10 C9  C 0 1 N N N N N N -7.256  10.501 -20.196 -0.201 -0.904 -0.685 C10 UQX 9  
UQX C12 C10 C 0 1 Y N N N N N -6.160  10.116 -22.437 0.285  -3.164 0.276  C12 UQX 10 
UQX C13 C11 C 0 1 Y N N N N N -5.257  10.444 -23.436 1.067  -4.299 0.372  C13 UQX 11 
UQX N1  N1  N 0 1 N N N N N N -3.047  8.604  -21.609 -1.943 4.517  1.030  N1  UQX 12 
UQX N2  N2  N 0 1 N N N N N N -4.697  8.262  -19.451 -1.953 1.155  0.765  N2  UQX 13 
UQX C3  C12 C 0 1 N N R N N N -4.084  7.063  -20.037 -2.912 2.267  0.686  C3  UQX 14 
UQX N3  N3  N 0 1 N N N N N N -7.697  9.397  -18.068 1.610  0.584  0.012  N3  UQX 15 
UQX C1  C13 C 0 1 N N N N N N -2.114  9.020  -22.636 -1.262 5.718  0.542  C1  UQX 16 
UQX C15 C14 C 0 1 Y N N N N N -4.426  11.532 -23.230 2.221  -4.410 -0.381 C15 UQX 17 
UQX C16 C15 C 0 1 Y N N N N N -4.495  12.275 -22.069 2.591  -3.385 -1.232 C16 UQX 18 
UQX C17 C16 C 0 1 Y N N N N N -5.407  11.937 -21.090 1.809  -2.250 -1.329 C17 UQX 19 
UQX C18 C17 C 0 1 N N N N N N -7.396  9.087  -16.805 2.681  -0.119 0.430  C18 UQX 20 
UQX C19 C18 C 0 1 Y N N N N N -8.548  8.837  -15.879 4.044  0.340  0.093  C19 UQX 21 
UQX C2  C19 C 0 1 N N N N N N -2.976  7.405  -21.030 -2.211 3.503  0.184  C2  UQX 22 
UQX C20 C20 C 0 1 Y N N N N N -8.305  8.936  -14.515 5.146  -0.387 0.525  C20 UQX 23 
UQX C21 C21 C 0 1 Y N N N N N -9.352  8.745  -13.620 6.430  0.056  0.200  C21 UQX 24 
UQX C22 C22 C 0 1 Y N N N N N -10.640 8.458  -14.104 6.594  1.232  -0.561 C22 UQX 25 
UQX C23 C23 C 0 1 Y N N N N N -9.504  8.776  -12.209 7.774  -0.442 0.479  C23 UQX 26 
UQX C24 C24 C 0 1 Y N N N N N -10.898 8.352  -15.475 5.471  1.945  -0.983 C24 UQX 27 
UQX C25 C25 C 0 1 Y N N N N N -9.840  8.547  -16.340 4.221  1.505  -0.668 C25 UQX 28 
UQX C26 C26 C 0 1 Y N N N N N -1.242  7.718  -16.434 -5.648 -1.492 0.145  C26 UQX 29 
UQX C27 C27 C 0 1 Y N N N N N -1.724  6.548  -17.062 -5.715 -0.177 -0.381 C27 UQX 30 
UQX C28 C28 C 0 1 Y N N N N N -1.173  5.313  -16.707 -6.822 0.255  -1.119 C28 UQX 31 
UQX C29 C29 C 0 1 Y N N N N N -0.174  5.280  -15.758 -7.834 -0.654 -1.307 C29 UQX 32 
UQX C30 C30 C 0 1 Y N N N N N 0.288   6.444  -15.155 -7.774 -1.939 -0.795 C30 UQX 33 
UQX C31 C31 C 0 1 Y N N N N N -0.235  7.675  -15.474 -6.691 -2.392 -0.061 C31 UQX 34 
UQX N4  N4  N 0 1 Y N N N N N -11.448 8.334  -13.018 7.940  1.413  -0.719 N4  UQX 35 
UQX N5  N5  N 0 1 Y N N N N N -10.756 8.546  -11.860 8.622  0.376  -0.074 N5  UQX 36 
UQX N6  N6  N 0 1 Y N N N N N -1.936  8.790  -16.952 -4.459 -1.605 0.806  N6  UQX 37 
UQX O1  O1  O 0 1 N N N N N N -2.090  6.589  -21.311 -1.889 3.586  -0.983 O1  UQX 38 
UQX O2  O2  O 0 1 N N N N N N -6.744  7.589  -20.160 -0.302 2.385  -0.062 O2  UQX 39 
UQX O3  O3  O 0 1 N N N N N N -6.236  9.080  -16.396 2.525  -1.131 1.085  O3  UQX 40 
UQX H7  H1  H 0 1 N N N N N N -4.446  5.739  -18.363 -3.673 1.944  -1.308 H7  UQX 41 
UQX H6  H2  H 0 1 N N N N N N -2.992  5.331  -19.335 -4.878 2.569  -0.155 H6  UQX 42 
UQX H15 H3  H 0 1 N N N N N N -5.851  10.052 -25.449 0.028  -6.121 0.764  H15 UQX 43 
UQX H16 H4  H 0 1 N N N N N N -4.136  9.666  -25.078 1.555  -5.931 1.659  H16 UQX 44 
UQX H14 H5  H 0 1 N N N N N N -5.448  8.593  -24.482 0.116  -5.004 2.148  H14 UQX 45 
UQX H8  H6  H 0 1 N N N N N N -4.374  9.796  -18.029 -2.499 -0.048 2.409  H8  UQX 46 
UQX H9  H7  H 0 1 N N N N N N -3.221  9.778  -19.407 -1.713 -0.919 1.064  H9  UQX 47 
UQX H10 H8  H 0 1 N N N N N N -5.881  10.290 -18.562 0.263  -0.324 1.337  H10 UQX 48 
UQX H11 H9  H 0 1 N N N N N N -8.060  9.911  -20.660 -0.107 -0.485 -1.686 H11 UQX 49 
UQX H12 H10 H 0 1 N N N N N N -7.674  11.432 -19.787 -1.242 -1.166 -0.497 H12 UQX 50 
UQX H13 H11 H 0 1 N N N N N N -6.806  9.261  -22.572 -0.616 -3.077 0.865  H13 UQX 51 
UQX H4  H12 H 0 1 N N N N N N -3.768  9.236  -21.325 -2.201 4.451  1.963  H4  UQX 52 
UQX H5  H13 H 0 1 N N N N N N -4.862  6.513  -20.586 -3.330 2.459  1.674  H5  UQX 53 
UQX H20 H14 H 0 1 N N N N N N -8.656  9.428  -18.348 1.735  1.392  -0.511 H20 UQX 54 
UQX H1  H15 H 0 1 N N N N N N -2.362  10.039 -22.966 -0.286 5.445  0.141  H1  UQX 55 
UQX H3  H16 H 0 1 N N N N N N -1.092  9.005  -22.230 -1.860 6.182  -0.243 H3  UQX 56 
UQX H2  H17 H 0 1 N N N N N N -2.179  8.331  -23.491 -1.132 6.422  1.364  H2  UQX 57 
UQX H17 H18 H 0 1 N N N N N N -3.711  11.804 -23.992 2.833  -5.296 -0.305 H17 UQX 58 
UQX H18 H19 H 0 1 N N N N N N -3.837  13.119 -21.927 3.493  -3.471 -1.821 H18 UQX 59 
UQX H19 H20 H 0 1 N N N N N N -5.457  12.518 -20.181 2.099  -1.449 -1.993 H19 UQX 60 
UQX H21 H21 H 0 1 N N N N N N -7.312  9.159  -14.153 5.012  -1.286 1.108  H21 UQX 61 
UQX H23 H22 H 0 1 N N N N N N -8.700  8.963  -11.512 8.020  -1.330 1.042  H23 UQX 62 
UQX H24 H23 H 0 1 N N N N N N -11.888 8.126  -15.843 5.594  2.846  -1.566 H24 UQX 63 
UQX H25 H24 H 0 1 N N N N N N -10.013 8.474  -17.404 3.359  2.062  -1.003 H25 UQX 64 
UQX H27 H25 H 0 1 N N N N N N -1.524  4.402  -17.168 -6.878 1.255  -1.522 H27 UQX 65 
UQX H28 H26 H 0 1 N N N N N N 0.258   4.331  -15.477 -8.706 -0.356 -1.872 H28 UQX 66 
UQX H29 H27 H 0 1 N N N N N N 1.076   6.380  -14.419 -8.600 -2.611 -0.974 H29 UQX 67 
UQX H30 H28 H 0 1 N N N N N N 0.122   8.576  -14.997 -6.656 -3.397 0.333  H30 UQX 68 
UQX H22 H29 H 0 1 N N N N N N -12.423 8.116  -13.061 8.356  2.144  -1.202 H22 UQX 69 
UQX H26 H30 H 0 1 N N N N N N -1.811  9.747  -16.691 -4.148 -2.401 1.264  H26 UQX 70 
# 
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 
UQX C1  N1  SING N N 1  
UQX N1  C2  SING N N 2  
UQX C2  O1  DOUB N N 3  
UQX C2  C3  SING N N 4  
UQX C3  C4  SING N N 5  
UQX C4  C5  SING N N 6  
UQX C5  C6  DOUB Y N 7  
UQX C6  C7  SING N N 8  
UQX C7  N2  SING N N 9  
UQX N2  C8  SING N N 10 
UQX C8  O2  DOUB N N 11 
UQX C8  C9  SING N N 12 
UQX C9  C10 SING N N 13 
UQX C10 C11 SING N N 14 
UQX C11 C12 DOUB Y N 15 
UQX C12 C13 SING Y N 16 
UQX C13 C14 SING N N 17 
UQX C13 C15 DOUB Y N 18 
UQX C15 C16 SING Y N 19 
UQX C16 C17 DOUB Y N 20 
UQX C9  N3  SING N N 21 
UQX N3  C18 SING N N 22 
UQX C18 O3  DOUB N N 23 
UQX C18 C19 SING N N 24 
UQX C19 C20 DOUB Y N 25 
UQX C20 C21 SING Y N 26 
UQX C21 C22 DOUB Y N 27 
UQX C22 N4  SING Y N 28 
UQX N4  N5  SING Y N 29 
UQX N5  C23 DOUB Y N 30 
UQX C22 C24 SING Y N 31 
UQX C24 C25 DOUB Y N 32 
UQX C6  N6  SING Y N 33 
UQX N6  C26 SING Y N 34 
UQX C26 C27 DOUB Y N 35 
UQX C27 C28 SING Y N 36 
UQX C28 C29 DOUB Y N 37 
UQX C29 C30 SING Y N 38 
UQX C30 C31 DOUB Y N 39 
UQX C3  N2  SING N N 40 
UQX C11 C17 SING Y N 41 
UQX C19 C25 SING Y N 42 
UQX C26 C31 SING Y N 43 
UQX C5  C27 SING Y N 44 
UQX C21 C23 SING Y N 45 
UQX C4  H7  SING N N 46 
UQX C4  H6  SING N N 47 
UQX C14 H15 SING N N 48 
UQX C14 H16 SING N N 49 
UQX C14 H14 SING N N 50 
UQX C7  H8  SING N N 51 
UQX C7  H9  SING N N 52 
UQX C9  H10 SING N N 53 
UQX C10 H11 SING N N 54 
UQX C10 H12 SING N N 55 
UQX C12 H13 SING N N 56 
UQX N1  H4  SING N N 57 
UQX C3  H5  SING N N 58 
UQX N3  H20 SING N N 59 
UQX C1  H1  SING N N 60 
UQX C1  H3  SING N N 61 
UQX C1  H2  SING N N 62 
UQX C15 H17 SING N N 63 
UQX C16 H18 SING N N 64 
UQX C17 H19 SING N N 65 
UQX C20 H21 SING N N 66 
UQX C23 H23 SING N N 67 
UQX C24 H24 SING N N 68 
UQX C25 H25 SING N N 69 
UQX C28 H27 SING N N 70 
UQX C29 H28 SING N N 71 
UQX C30 H29 SING N N 72 
UQX C31 H30 SING N N 73 
UQX N4  H22 SING N N 74 
UQX N6  H26 SING N N 75 
# 
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 
UQX SMILES           ACDLabs              12.01 "CNC(=O)C1Cc2c3ccccc3[NH]c2CN1C(=O)C(Cc1cccc(C)c1)NC(=O)c1cc2cn[NH]c2cc1"                                                                                                                                                                 
UQX InChI            InChI                1.06  "InChI=1S/C31H30N6O3/c1-18-6-5-7-19(12-18)13-26(35-29(38)20-10-11-24-21(14-20)16-33-36-24)31(40)37-17-27-23(15-28(37)30(39)32-2)22-8-3-4-9-25(22)34-27/h3-12,14,16,26,28,34H,13,15,17H2,1-2H3,(H,32,39)(H,33,36)(H,35,38)/t26-,28-/m1/s1" 
UQX InChIKey         InChI                1.06  WOUFYINLHLQZCW-IXCJQBJRSA-N                                                                                                                                                                                                               
UQX SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@H]1Cc2c(CN1C(=O)[C@@H](Cc3cccc(C)c3)NC(=O)c4ccc5[nH]ncc5c4)[nH]c6ccccc26"                                                                                                                                                      
UQX SMILES           CACTVS               3.385 "CNC(=O)[CH]1Cc2c(CN1C(=O)[CH](Cc3cccc(C)c3)NC(=O)c4ccc5[nH]ncc5c4)[nH]c6ccccc26"                                                                                                                                                         
UQX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)C[C@H](C(=O)N2Cc3c(c4ccccc4[nH]3)C[C@@H]2C(=O)NC)NC(=O)c5ccc6c(c5)cn[nH]6"                                                                                                                                                    
UQX SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)CC(C(=O)N2Cc3c(c4ccccc4[nH]3)CC2C(=O)NC)NC(=O)c5ccc6c(c5)cn[nH]6"                                                                                                                                                             
# 
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 
UQX "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide"                        
UQX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{R})-2-[(2~{R})-2-(1~{H}-indazol-5-ylcarbonylamino)-3-(3-methylphenyl)propanoyl]-~{N}-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UQX "Create component" 2023-09-06 RCSB 
UQX "Initial release"  2024-01-31 RCSB 
# 
