data_IJQ
# 
_chem_comp.id                                    IJQ 
_chem_comp.name                                  "4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-26 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        456.500 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJQ 
_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        5SF8 
_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 
IJQ C13 C1  C 0 1 Y N N 97.584 -13.322 11.531 2.514  3.446  0.465  C13 IJQ 1  
IJQ C15 C2  C 0 1 Y N N 98.209 -10.915 12.787 0.347  3.592  -1.180 C15 IJQ 2  
IJQ C16 C3  C 0 1 Y N N 98.748 -13.206 12.247 1.765  4.611  0.451  C16 IJQ 3  
IJQ C18 C4  C 0 1 N N N 93.826 -11.310 12.202 1.061  -0.370 -1.153 C18 IJQ 4  
IJQ C19 C5  C 0 1 N N N 92.887 -10.155 11.830 0.202  -0.728 0.062  C19 IJQ 5  
IJQ C23 C6  C 0 1 Y N N 91.716 -6.644  16.421 -5.602 -1.937 -0.476 C23 IJQ 6  
IJQ C24 C7  C 0 1 Y N N 92.136 -7.138  15.217 -4.579 -1.105 0.011  C24 IJQ 7  
IJQ C25 C8  C 0 1 Y N N 91.673 -8.447  15.055 -3.417 -1.873 0.071  C25 IJQ 8  
IJQ C26 C9  C 0 1 N N N 91.781 -9.382  13.907 -2.089 -1.419 0.523  C26 IJQ 9  
IJQ C28 C10 C 0 1 N N N 92.985 -6.252  14.309 -4.711 0.317  0.388  C28 IJQ 10 
IJQ C1  C11 C 0 1 Y N N 94.779 -13.933 6.856  6.923  -0.018 0.566  C1  IJQ 11 
IJQ C2  C12 C 0 1 Y N N 93.822 -13.529 7.772  5.864  -0.811 0.128  C2  IJQ 12 
IJQ C3  C13 C 0 1 Y N N 92.472 -13.619 7.516  6.054  -2.178 -0.056 C3  IJQ 13 
IJQ C4  C14 C 0 1 Y N N 92.029 -14.152 6.307  7.289  -2.741 0.195  C4  IJQ 14 
IJQ C5  C15 C 0 1 Y N N 92.943 -14.584 5.373  8.337  -1.950 0.630  C5  IJQ 15 
IJQ C6  C16 C 0 1 Y N N 94.295 -14.474 5.652  8.153  -0.591 0.816  C6  IJQ 16 
IJQ C7  C17 C 0 1 Y N N 94.241 -12.963 9.045  4.538  -0.200 -0.140 C7  IJQ 17 
IJQ N8  N1  N 0 1 Y N N 93.426 -12.404 9.977  3.448  -0.855 -0.563 N8  IJQ 18 
IJQ C9  C18 C 0 1 Y N N 94.258 -12.002 10.967 2.454  -0.019 -0.697 C9  IJQ 19 
IJQ N10 N2  N 0 1 Y N N 95.524 -12.369 10.661 2.888  1.212  -0.358 N10 IJQ 20 
IJQ N11 N3  N 0 1 Y N N 95.494 -12.983 9.460  4.238  1.072  0.004  N11 IJQ 21 
IJQ C12 C19 C 0 1 Y N N 96.714 -12.215 11.437 2.141  2.394  -0.362 C12 IJQ 22 
IJQ C14 C20 C 0 1 Y N N 99.059 -12.037 12.885 0.663  4.679  -0.389 C14 IJQ 23 
IJQ N17 N4  N 0 1 Y N N 97.036 -11.014 12.038 1.086  2.499  -1.154 N17 IJQ 24 
IJQ N20 N5  N 0 1 N N N 92.829 -9.268  12.986 -1.152 -1.069 -0.381 N20 IJQ 25 
IJQ N21 N6  N 0 1 Y N N 90.964 -8.707  16.180 -3.741 -3.118 -0.366 N21 IJQ 26 
IJQ N22 N7  N 0 1 Y N N 90.981 -7.611  17.014 -5.102 -3.126 -0.692 N22 IJQ 27 
IJQ O27 O1  O 0 1 N N N 91.004 -10.264 13.715 -1.838 -1.362 1.711  O27 IJQ 28 
IJQ N29 N8  N 0 1 N N N 92.881 -4.884  14.283 -5.903 0.936  0.278  N29 IJQ 29 
IJQ O30 O2  O 0 1 N N N 93.907 -6.717  13.734 -3.744 0.929  0.798  O30 IJQ 30 
IJQ C31 C21 C 0 1 N N N 93.641 -3.818  13.631 -6.424 2.286  0.540  C31 IJQ 31 
IJQ C32 C22 C 0 1 N N N 92.365 -3.084  13.610 -7.802 1.651  0.771  C32 IJQ 32 
IJQ C33 C23 C 0 1 N N N 91.905 -3.922  14.734 -7.254 0.560  -0.164 C33 IJQ 33 
IJQ C34 C24 C 0 1 N N N 90.203 -9.924  16.403 -2.826 -4.257 -0.470 C34 IJQ 34 
IJQ H40 H1  H 0 1 N N N 97.335 -14.253 11.043 3.378  3.358  1.106  H40 IJQ 35 
IJQ H42 H2  H 0 1 N N N 98.463 -9.991  13.285 -0.507 3.641  -1.839 H42 IJQ 36 
IJQ H43 H3  H 0 1 N N N 99.425 -14.045 12.308 2.033  5.447  1.080  H43 IJQ 37 
IJQ H45 H4  H 0 1 N N N 93.296 -12.019 12.855 1.104  -1.222 -1.831 H45 IJQ 38 
IJQ H44 H5  H 0 1 N N N 94.706 -10.913 12.729 0.621  0.484  -1.669 H44 IJQ 39 
IJQ H46 H6  H 0 1 N N N 93.280 -9.614  10.957 0.641  -1.582 0.578  H46 IJQ 40 
IJQ H47 H7  H 0 1 N N N 91.884 -10.542 11.600 0.159  0.124  0.741  H47 IJQ 41 
IJQ H49 H8  H 0 1 N N N 91.931 -5.665  16.823 -6.628 -1.645 -0.640 H49 IJQ 42 
IJQ H35 H9  H 0 1 N N N 95.836 -13.838 7.055  6.782  1.043  0.707  H35 IJQ 43 
IJQ H36 H10 H 0 1 N N N 91.758 -13.277 8.251  5.236  -2.797 -0.396 H36 IJQ 44 
IJQ H37 H11 H 0 1 N N N 90.971 -14.226 6.103  7.437  -3.801 0.052  H37 IJQ 45 
IJQ H38 H12 H 0 1 N N N 92.610 -15.003 4.435  9.301  -2.394 0.826  H38 IJQ 46 
IJQ H39 H13 H 0 1 N N N 95.006 -14.818 4.915  8.975  0.022  1.155  H39 IJQ 47 
IJQ H41 H14 H 0 1 N N N 99.965 -11.972 13.470 0.052  5.570  -0.417 H41 IJQ 48 
IJQ H48 H15 H 0 1 N N N 93.539 -8.577  13.121 -1.375 -1.042 -1.324 H48 IJQ 49 
IJQ H50 H16 H 0 1 N N N 94.431 -3.364  14.247 -6.003 2.747  1.434  H50 IJQ 50 
IJQ H51 H17 H 0 1 N N N 94.049 -4.073  12.642 -6.388 2.942  -0.329 H51 IJQ 51 
IJQ H52 H18 H 0 1 N N N 92.453 -2.014  13.847 -7.976 1.321  1.795  H52 IJQ 52 
IJQ H53 H19 H 0 1 N N N 91.785 -3.208  12.684 -8.632 2.220  0.352  H53 IJQ 53 
IJQ H55 H20 H 0 1 N N N 90.859 -4.255  14.667 -7.438 0.761  -1.220 H55 IJQ 54 
IJQ H54 H21 H 0 1 N N N 92.093 -3.503  15.733 -7.542 -0.450 0.130  H54 IJQ 55 
IJQ H57 H22 H 0 1 N N N 89.639 -9.837  17.344 -2.302 -4.217 -1.425 H57 IJQ 56 
IJQ H58 H23 H 0 1 N N N 89.503 -10.076 15.569 -2.102 -4.217 0.344  H58 IJQ 57 
IJQ H56 H24 H 0 1 N N N 90.891 -10.780 16.465 -3.393 -5.186 -0.406 H56 IJQ 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 
IJQ C1  C2  DOUB Y N 1  
IJQ C2  C3  SING Y N 2  
IJQ C3  C4  DOUB Y N 3  
IJQ C4  C5  SING Y N 4  
IJQ C1  C6  SING Y N 5  
IJQ C5  C6  DOUB Y N 6  
IJQ C2  C7  SING N N 7  
IJQ C7  N8  SING Y N 8  
IJQ N8  C9  DOUB Y N 9  
IJQ C9  N10 SING Y N 10 
IJQ C7  N11 DOUB Y N 11 
IJQ N10 N11 SING Y N 12 
IJQ N10 C12 SING N N 13 
IJQ C12 C13 DOUB Y N 14 
IJQ C14 C15 SING Y N 15 
IJQ C13 C16 SING Y N 16 
IJQ C14 C16 DOUB Y N 17 
IJQ C12 N17 SING Y N 18 
IJQ C15 N17 DOUB Y N 19 
IJQ C9  C18 SING N N 20 
IJQ C18 C19 SING N N 21 
IJQ C19 N20 SING N N 22 
IJQ N21 N22 SING Y N 23 
IJQ N22 C23 DOUB Y N 24 
IJQ C23 C24 SING Y N 25 
IJQ N21 C25 SING Y N 26 
IJQ C24 C25 DOUB Y N 27 
IJQ N20 C26 SING N N 28 
IJQ C25 C26 SING N N 29 
IJQ C26 O27 DOUB N N 30 
IJQ C24 C28 SING N N 31 
IJQ C28 N29 SING N N 32 
IJQ C28 O30 DOUB N N 33 
IJQ N29 C31 SING N N 34 
IJQ C31 C32 SING N N 35 
IJQ N29 C33 SING N N 36 
IJQ C32 C33 SING N N 37 
IJQ N21 C34 SING N N 38 
IJQ C13 H40 SING N N 39 
IJQ C15 H42 SING N N 40 
IJQ C16 H43 SING N N 41 
IJQ C18 H45 SING N N 42 
IJQ C18 H44 SING N N 43 
IJQ C19 H46 SING N N 44 
IJQ C19 H47 SING N N 45 
IJQ C23 H49 SING N N 46 
IJQ C1  H35 SING N N 47 
IJQ C3  H36 SING N N 48 
IJQ C4  H37 SING N N 49 
IJQ C5  H38 SING N N 50 
IJQ C6  H39 SING N N 51 
IJQ C14 H41 SING N N 52 
IJQ N20 H48 SING N N 53 
IJQ C31 H50 SING N N 54 
IJQ C31 H51 SING N N 55 
IJQ C32 H52 SING N N 56 
IJQ C32 H53 SING N N 57 
IJQ C33 H55 SING N N 58 
IJQ C33 H54 SING N N 59 
IJQ C34 H57 SING N N 60 
IJQ C34 H58 SING N N 61 
IJQ C34 H56 SING N N 62 
# 
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 
IJQ SMILES           ACDLabs              12.01 "O=C(N1CCC1)c1cnn(C)c1C(=O)NCCc1nc(nn1c1ncccc1)c1ccccc1"                                                                                                                       
IJQ InChI            InChI                1.03  "InChI=1S/C24H24N8O2/c1-30-21(18(16-27-30)24(34)31-14-7-15-31)23(33)26-13-11-20-28-22(17-8-3-2-4-9-17)29-32(20)19-10-5-6-12-25-19/h2-6,8-10,12,16H,7,11,13-15H2,1H3,(H,26,33)" 
IJQ InChIKey         InChI                1.03  JWHPFPPHIBLION-UHFFFAOYSA-N                                                                                                                                                    
IJQ SMILES_CANONICAL CACTVS               3.385 "Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5"                                                                                                                       
IJQ SMILES           CACTVS               3.385 "Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5"                                                                                                                       
IJQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)N2CCC2)C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5"                                                                                                                     
IJQ SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)N2CCC2)C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5"                                                                                                                     
# 
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 
IJQ "SYSTEMATIC NAME" ACDLabs              12.01 "4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide" 
IJQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-[2-(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]pyrazole-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 
IJQ "Create component" 2022-01-26 RCSB 
IJQ "Initial release"  2022-10-12 RCSB 
# 
