data_2II
# 
_chem_comp.id                                    2II 
_chem_comp.name                                  "2-methyl-5-[[3-[1-[(3~{S})-1-propanoylpyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H31 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-11 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                        521.610 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2II 
_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        8PO3 
_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.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 
2II C1  C1  C 0 1 N N N N N N 6.088  20.128 -0.911  -7.635  2.365  -1.191 C1  2II 1  
2II C2  C2  C 0 1 Y N N N N N 5.082  19.056 -1.210  -6.889  1.195  -0.600 C2  2II 2  
2II C3  C3  C 0 1 Y N N N N N 4.432  18.734 -2.397  -5.817  0.447  -1.029 C3  2II 3  
2II C7  C4  C 0 1 Y N N N N N 4.805  18.346 -0.054  -7.503  0.911  0.621  C7  2II 4  
2II C8  C5  C 0 1 N N N N N N 5.600  18.926 1.060   -8.611  1.866  0.816  C8  2II 5  
2II C9  C6  C 0 1 N N N N N N 2.827  17.375 -3.764  -4.167  -1.411 -0.719 C9  2II 6  
2II C10 C7  C 0 1 Y N N N N N 3.058  16.135 -5.844  -1.794  -1.439 -0.586 C10 2II 7  
2II C11 C8  C 0 1 Y N N N N N 3.814  15.282 -6.635  -1.821  -2.592 -1.357 C11 2II 8  
2II C12 C9  C 0 1 Y N N N N N 3.229  14.687 -7.741  -0.642  -3.225 -1.704 C12 2II 9  
2II C13 C10 C 0 1 Y N N N N N 1.922  14.980 -8.081  0.569   -2.714 -1.286 C13 2II 10 
2II C14 C11 C 0 1 Y N N N N N 1.158  15.822 -7.280  0.606   -1.555 -0.511 C14 2II 11 
2II C15 C12 C 0 1 Y N N N N N 1.735  16.408 -6.157  -0.582  -0.915 -0.166 C15 2II 12 
2II C16 C13 C 0 1 Y N N N N N -0.229 16.167 -7.648  1.907   -1.003 -0.059 C16 2II 13 
2II C19 C14 C 0 1 N N S N N N -2.598 18.741 -8.277  4.245   1.620  0.788  C19 2II 14 
2II C20 C15 C 0 1 N N N N N N -2.114 19.429 -9.561  5.297   1.424  1.912  C20 2II 15 
2II C21 C16 C 0 1 N N N N N N -2.842 18.634 -10.632 6.347   2.510  1.596  C21 2II 16 
2II C22 C17 C 0 1 N N N N N N -4.080 18.530 -8.571  5.141   2.017  -0.412 C22 2II 17 
2II C24 C18 C 0 1 N N N N N N -6.589 18.386 -10.146 7.992   4.563  0.239  C24 2II 18 
2II C27 C19 C 0 1 Y N N N N N -0.713 13.102 -7.071  2.204   -4.031 0.926  C27 2II 19 
2II C30 C20 C 0 1 Y N N N N N -2.234 13.164 -8.898  4.245   -3.869 -0.326 C30 2II 20 
2II O2  O1  O 0 1 N N N N N N -5.157 17.687 -11.893 6.728   3.978  -1.666 O2  2II 21 
2II C23 C21 C 0 1 N N N N N N -5.244 18.118 -10.761 6.931   3.777  -0.487 C23 2II 22 
2II C25 C22 C 0 1 N N N N N N -7.455 17.169 -10.155 8.660   5.538  -0.733 C25 2II 23 
2II N3  N1  N 0 1 N N N N N N -4.153 18.389 -10.023 6.207   2.852  0.173  N3  2II 24 
2II N1  N2  N 0 1 Y N N N N N -1.872 17.439 -8.086  3.527   0.373  0.518  N1  2II 25 
2II C18 C23 C 0 1 Y N N N N N -2.346 16.193 -8.302  4.029   -0.871 0.654  C18 2II 26 
2II C17 C24 C 0 1 Y N N N N N -1.315 15.326 -8.044  3.053   -1.756 0.303  C17 2II 27 
2II C26 C25 C 0 1 Y N N N N N -1.418 13.846 -8.009  3.169   -3.234 0.301  C26 2II 28 
2II C29 C26 C 0 1 Y N N N N N -2.275 11.788 -8.841  4.314   -5.246 -0.304 C29 2II 29 
2II N4  N3  N 0 1 Y N N N N N -1.592 11.061 -7.955  3.379   -5.962 0.292  N4  2II 30 
2II C28 C27 C 0 1 Y N N N N N -0.861 11.732 -7.063  2.350   -5.402 0.900  C28 2II 31 
2II N2  N4  N 0 1 Y N N N N N -0.559 17.451 -7.714  2.204   0.270  0.070  N2  2II 32 
2II O1  O2  O 0 1 N N N N N N 3.629  16.598 -4.679  -2.955  -0.820 -0.247 O1  2II 33 
2II C4  C28 C 0 1 Y N N N N N 3.542  17.666 -2.467  -5.342  -0.593 -0.248 C4  2II 34 
2II C5  C29 C 0 1 Y N N N N N 3.256  16.972 -1.291  -5.943  -0.883 0.964  C5  2II 35 
2II C6  C30 C 0 1 Y N N N N N 3.888  17.292 -0.092  -7.019  -0.140 1.404  C6  2II 36 
2II O   O3  O 0 1 N N N N N N 5.637  18.593 2.235   -9.346  1.889  1.783  O   2II 37 
2II N   N5  N 0 1 N N N N N N 6.298  19.969 0.526   -8.689  2.707  -0.230 N   2II 38 
2II C   C31 C 0 1 N N N N N N 7.188  20.819 1.304   -9.666  3.788  -0.384 C   2II 39 
2II H1  H1  H 0 1 N N N N N N 7.021  19.965 -1.470  -6.960  3.211  -1.324 H1  2II 40 
2II H2  H2  H 0 1 N N N N N N 5.689  21.125 -1.147  -8.076  2.085  -2.148 H2  2II 41 
2II H3  H3  H 0 1 N N N N N N 4.622  19.324 -3.281  -5.345  0.671  -1.975 H3  2II 42 
2II H4  H4  H 0 1 N N N N N N 2.569  18.330 -4.246  -4.157  -1.439 -1.808 H4  2II 43 
2II H5  H5  H 0 1 N N N N N N 1.906  16.816 -3.541  -4.252  -2.426 -0.330 H5  2II 44 
2II H6  H6  H 0 1 N N N N N N 4.847  15.084 -6.391  -2.767  -2.997 -1.686 H6  2II 45 
2II H7  H7  H 0 1 N N N N N N 3.797  13.991 -8.340  -0.670  -4.122 -2.305 H7  2II 46 
2II H8  H8  H 0 1 N N N N N N 1.491  14.552 -8.974  1.488   -3.211 -1.558 H8  2II 47 
2II H9  H9  H 0 1 N N N N N N 1.155  17.072 -5.533  -0.558  -0.017 0.434  H9  2II 48 
2II H10 H10 H 0 1 N N N N N N -2.462 19.402 -7.408  3.551   2.422  1.039  H10 2II 49 
2II H11 H11 H 0 1 N N N N N N -1.023 19.346 -9.673  4.851   1.593  2.892  H11 2II 50 
2II H12 H12 H 0 1 N N N N N N -2.405 20.489 -9.582  5.739   0.429  1.858  H12 2II 51 
2II H13 H13 H 0 1 N N N N N N -2.322 17.689 -10.845 6.165   3.392  2.209  H13 2II 52 
2II H14 H14 H 0 1 N N N N N N -2.939 19.217 -11.560 7.348   2.124  1.787  H14 2II 53 
2II H15 H15 H 0 1 N N N N N N -4.669 19.396 -8.235  5.569   1.128  -0.876 H15 2II 54 
2II H16 H16 H 0 1 N N N N N N -4.449 17.621 -8.074  4.567   2.587  -1.142 H16 2II 55 
2II H17 H17 H 0 1 N N N N N N -6.446 18.714 -9.106  7.536   5.120  1.057  H17 2II 56 
2II H18 H18 H 0 1 N N N N N N -7.089 19.183 -10.716 8.741   3.879  0.638  H18 2II 57 
2II H19 H19 H 0 1 N N N N N N -0.061 13.589 -6.361  1.360   -3.579 1.425  H19 2II 58 
2II H20 H20 H 0 1 N N N N N N -2.827 13.702 -9.623  5.013   -3.290 -0.816 H20 2II 59 
2II H21 H21 H 0 1 N N N N N N -8.427 17.407 -9.698  9.427   6.106  -0.208 H21 2II 60 
2II H22 H22 H 0 1 N N N N N N -7.609 16.837 -11.192 9.116   4.981  -1.551 H22 2II 61 
2II H23 H23 H 0 1 N N N N N N -6.966 16.367 -9.582  7.911   6.222  -1.133 H23 2II 62 
2II H24 H24 H 0 1 N N N N N N -3.345 15.930 -8.617  5.027   -1.121 0.981  H24 2II 63 
2II H25 H25 H 0 1 N N N N N N -2.896 11.268 -9.555  5.141   -5.746 -0.786 H25 2II 64 
2II H26 H26 H 0 1 N N N N N N -0.357 11.170 -6.291  1.613   -6.025 1.383  H26 2II 65 
2II H27 H27 H 0 1 N N N N N N 2.531  16.172 -1.311  -5.569  -1.696 1.569  H27 2II 66 
2II H28 H28 H 0 1 N N N N N N 3.671  16.729 0.804   -7.485  -0.369 2.350  H28 2II 67 
2II H29 H29 H 0 1 N N N N N N 7.174  20.500 2.357   -10.551 3.408  -0.896 H29 2II 68 
2II H30 H30 H 0 1 N N N N N N 8.212  20.736 0.910   -9.949  4.165  0.599  H30 2II 69 
2II H31 H31 H 0 1 N N N N N N 6.851  21.864 1.233   -9.226  4.595  -0.970 H31 2II 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 
2II O2  C23 DOUB N N 1  
2II C23 C24 SING N N 2  
2II C23 N3  SING N N 3  
2II C21 N3  SING N N 4  
2II C21 C20 SING N N 5  
2II C25 C24 SING N N 6  
2II N3  C22 SING N N 7  
2II C20 C19 SING N N 8  
2II C30 C29 DOUB Y N 9  
2II C30 C26 SING Y N 10 
2II C29 N4  SING Y N 11 
2II C22 C19 SING N N 12 
2II C18 N1  SING Y N 13 
2II C18 C17 DOUB Y N 14 
2II C19 N1  SING N N 15 
2II N1  N2  SING Y N 16 
2II C13 C12 DOUB Y N 17 
2II C13 C14 SING Y N 18 
2II C17 C26 SING N N 19 
2II C17 C16 SING Y N 20 
2II C26 C27 DOUB Y N 21 
2II N4  C28 DOUB Y N 22 
2II C12 C11 SING Y N 23 
2II N2  C16 DOUB Y N 24 
2II C16 C14 SING N N 25 
2II C14 C15 DOUB Y N 26 
2II C27 C28 SING Y N 27 
2II C11 C10 DOUB Y N 28 
2II C15 C10 SING Y N 29 
2II C10 O1  SING N N 30 
2II O1  C9  SING N N 31 
2II C9  C4  SING N N 32 
2II C4  C3  DOUB Y N 33 
2II C4  C5  SING Y N 34 
2II C3  C2  SING Y N 35 
2II C5  C6  DOUB Y N 36 
2II C2  C1  SING N N 37 
2II C2  C7  DOUB Y N 38 
2II C1  N   SING N N 39 
2II C6  C7  SING Y N 40 
2II C7  C8  SING N N 41 
2II N   C8  SING N N 42 
2II N   C   SING N N 43 
2II C8  O   DOUB N N 44 
2II C1  H1  SING N N 45 
2II C1  H2  SING N N 46 
2II C3  H3  SING N N 47 
2II C9  H4  SING N N 48 
2II C9  H5  SING N N 49 
2II C11 H6  SING N N 50 
2II C12 H7  SING N N 51 
2II C13 H8  SING N N 52 
2II C15 H9  SING N N 53 
2II C19 H10 SING N N 54 
2II C20 H11 SING N N 55 
2II C20 H12 SING N N 56 
2II C21 H13 SING N N 57 
2II C21 H14 SING N N 58 
2II C22 H15 SING N N 59 
2II C22 H16 SING N N 60 
2II C24 H17 SING N N 61 
2II C24 H18 SING N N 62 
2II C27 H19 SING N N 63 
2II C30 H20 SING N N 64 
2II C25 H21 SING N N 65 
2II C25 H22 SING N N 66 
2II C25 H23 SING N N 67 
2II C18 H24 SING N N 68 
2II C29 H25 SING N N 69 
2II C28 H26 SING N N 70 
2II C5  H27 SING N N 71 
2II C6  H28 SING N N 72 
2II C   H29 SING N N 73 
2II C   H30 SING N N 74 
2II C   H31 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 
2II InChI            InChI                1.06  "InChI=1S/C31H31N5O3/c1-3-29(37)35-14-11-25(18-35)36-19-28(22-9-12-32-13-10-22)30(33-36)23-5-4-6-26(16-23)39-20-21-7-8-27-24(15-21)17-34(2)31(27)38/h4-10,12-13,15-16,19,25H,3,11,14,17-18,20H2,1-2H3/t25-/m0/s1" 
2II InChIKey         InChI                1.06  HBXVRUOUGUETDX-VWLOTQADSA-N                                                                                                                                                                                       
2II SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CC[C@@H](C1)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4"                                                                                                                                        
2II SMILES           CACTVS               3.385 "CCC(=O)N1CC[CH](C1)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4"                                                                                                                                          
2II SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CC[C@@H](C1)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6"                                                                                                                                        
2II SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCC(C1)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5=O)C)c6ccncc6"                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           2II 
_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        "2-methyl-5-[[3-[1-[(3~{S})-1-propanoylpyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2II "Create component" 2023-07-11 PDBE 
2II "Initial release"  2024-06-05 RCSB 
# 
