data_IV4
# 
_chem_comp.id                                    IV4 
_chem_comp.name                                  "1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(1-phenyl-1H-pyrazol-5-yl)-1,3-dihydro-2H-imidazol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H21 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-01 
_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                        411.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IV4 
_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        5SG0 
_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 
IV4 N1  N1  N 0 1 N N N 14.718 37.022 -14.642 -2.894 -0.830 -0.885 N1  IV4 1  
IV4 C6  C1  C 0 1 Y N N 9.604  35.810 -8.836  4.840  -0.234 0.342  C6  IV4 2  
IV4 C7  C2  C 0 1 Y N N 10.303 36.477 -10.788 2.774  -0.842 0.247  C7  IV4 3  
IV4 C10 C3  C 0 1 Y N N 9.514  37.468 -10.281 3.164  -0.942 1.531  C10 IV4 4  
IV4 C13 C4  C 0 1 N N N 14.574 38.394 -14.131 -2.473 -0.497 -2.164 C13 IV4 5  
IV4 C15 C5  C 0 1 Y N N 16.102 35.834 -17.745 -5.951 -2.561 -0.150 C15 IV4 6  
IV4 C17 C6  C 0 1 N N N 13.658 38.241 -12.899 -1.199 -0.125 -2.092 C17 IV4 7  
IV4 C20 C7  C 0 1 Y N N 9.412  35.018 -7.599  6.186  0.237  -0.051 C20 IV4 8  
IV4 C21 C8  C 0 1 N N N 9.148  38.782 -10.930 2.315  -1.394 2.691  C21 IV4 9  
IV4 C22 C9  C 0 1 Y N N 18.058 37.671 -14.218 -4.520 1.715  -0.742 C22 IV4 10 
IV4 C24 C10 C 0 1 Y N N 10.086 33.810 -7.432  6.456  0.553  -1.383 C24 IV4 11 
IV4 C26 C11 C 0 1 Y N N 8.406  34.795 -5.414  8.442  0.813  0.536  C26 IV4 12 
IV4 C28 C12 C 0 1 Y N N 18.805 38.542 -13.429 -4.473 3.077  -0.514 C28 IV4 13 
IV4 C2  C13 C 0 1 Y N N 15.469 36.702 -15.790 -4.170 -1.273 -0.529 C2  IV4 14 
IV4 C3  C14 C 0 1 N N N 13.998 36.183 -13.869 -1.853 -0.658 -0.046 C3  IV4 15 
IV4 N4  N2  N 0 1 Y N N 16.692 37.237 -16.147 -5.184 -0.503 -0.048 N4  IV4 16 
IV4 N5  N3  N 0 1 Y N N 10.344 35.468 -9.875  3.822  -0.406 -0.468 N5  IV4 17 
IV4 O8  O1  O 0 1 Y N N 9.094  37.042 -9.063  4.457  -0.563 1.587  O8  IV4 18 
IV4 N9  N4  N 0 1 N N N 13.362 36.796 -12.858 -0.802 -0.220 -0.766 N9  IV4 19 
IV4 N11 N5  N 0 1 Y N N 17.075 36.659 -17.367 -6.284 -1.339 0.181  N11 IV4 20 
IV4 C12 C15 C 0 1 Y N N 15.078 35.851 -16.778 -4.627 -2.553 -0.598 C12 IV4 21 
IV4 C14 C16 C 0 1 N N N 11.032 36.466 -12.110 1.404  -1.163 -0.291 C14 IV4 22 
IV4 O16 O2  O 0 1 N N N 13.930 34.980 -14.069 -1.862 -0.861 1.155  O16 IV4 23 
IV4 C18 C17 C 0 1 Y N N 17.444 38.143 -15.378 -5.135 0.879  0.180  C18 IV4 24 
IV4 C19 C18 C 0 1 N N N 12.518 36.141 -11.850 0.530  0.092  -0.243 C19 IV4 25 
IV4 C23 C19 C 0 1 Y N N 17.579 39.485 -15.730 -5.701 1.415  1.329  C23 IV4 26 
IV4 C25 C20 C 0 1 Y N N 8.594  35.518 -6.572  7.189  0.373  0.910  C25 IV4 27 
IV4 C27 C21 C 0 1 Y N N 18.332 40.329 -14.931 -5.651 2.777  1.552  C27 IV4 28 
IV4 C29 C22 C 0 1 Y N N 9.907  33.096 -6.252  7.714  0.992  -1.743 C29 IV4 29 
IV4 C30 C23 C 0 1 Y N N 9.078  33.590 -5.243  8.705  1.118  -0.787 C30 IV4 30 
IV4 C31 C24 C 0 1 Y N N 18.946 39.879 -13.774 -5.033 3.606  0.635  C31 IV4 31 
IV4 H1  H1  H 0 1 N N N 15.009 39.300 -14.527 -3.075 -0.533 -3.061 H1  IV4 32 
IV4 H2  H2  H 0 1 N N N 16.098 35.245 -18.650 -6.590 -3.429 -0.085 H2  IV4 33 
IV4 H3  H3  H 0 1 N N N 13.314 39.011 -12.225 -0.582 0.194  -2.919 H3  IV4 34 
IV4 H4  H4  H 0 1 N N N 8.483  39.349 -10.262 2.402  -2.474 2.806  H4  IV4 35 
IV4 H5  H5  H 0 1 N N N 10.062 39.365 -11.119 2.654  -0.902 3.603  H5  IV4 36 
IV4 H6  H6  H 0 1 N N N 8.633  38.589 -11.883 1.274  -1.132 2.502  H6  IV4 37 
IV4 H7  H7  H 0 1 N N N 17.955 36.634 -13.933 -4.083 1.302  -1.639 H7  IV4 38 
IV4 H8  H8  H 0 1 N N N 10.737 33.434 -8.207  5.683  0.453  -2.131 H8  IV4 39 
IV4 H9  H9  H 0 1 N N N 7.742  35.162 -4.645  9.220  0.914  1.278  H9  IV4 40 
IV4 H10 H10 H 0 1 N N N 19.282 38.171 -12.534 -3.999 3.728  -1.233 H10 IV4 41 
IV4 H11 H11 H 0 1 N N N 14.154 35.293 -16.814 -4.066 -3.410 -0.939 H11 IV4 42 
IV4 H12 H12 H 0 1 N N N 10.595 35.700 -12.768 1.490  -1.506 -1.322 H12 IV4 43 
IV4 H13 H13 H 0 1 N N N 10.947 37.453 -12.588 0.949  -1.946 0.316  H13 IV4 44 
IV4 H14 H14 H 0 1 N N N 12.667 35.052 -11.903 0.984  0.875  -0.850 H14 IV4 45 
IV4 H15 H15 H 0 1 N N N 12.800 36.502 -10.850 0.444  0.435  0.788  H15 IV4 46 
IV4 H16 H16 H 0 1 N N N 17.099 39.864 -16.620 -6.181 0.767  2.049  H16 IV4 47 
IV4 H17 H17 H 0 1 N N N 8.109  36.476 -6.691  6.984  0.135  1.943  H17 IV4 48 
IV4 H18 H18 H 0 1 N N N 18.443 41.364 -15.217 -6.091 3.194  2.446  H18 IV4 49 
IV4 H19 H19 H 0 1 N N N 10.413 32.152 -6.115  7.924  1.236  -2.774 H19 IV4 50 
IV4 H20 H20 H 0 1 N N N 8.958  33.033 -4.325  9.688  1.463  -1.074 H20 IV4 51 
IV4 H21 H21 H 0 1 N N N 19.521 40.552 -13.155 -4.995 4.671  0.811  H21 IV4 52 
# 
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 
IV4 N1  C2  SING N N 1  
IV4 N1  C3  SING N N 2  
IV4 N1  C13 SING N N 3  
IV4 C2  C12 DOUB Y N 4  
IV4 C2  N4  SING Y N 5  
IV4 C3  N9  SING N N 6  
IV4 C3  O16 DOUB N N 7  
IV4 N4  C18 SING N N 8  
IV4 N4  N11 SING Y N 9  
IV4 N5  C6  DOUB Y N 10 
IV4 N5  C7  SING Y N 11 
IV4 C6  C20 SING N N 12 
IV4 C6  O8  SING Y N 13 
IV4 C7  C14 SING N N 14 
IV4 C7  C10 DOUB Y N 15 
IV4 O8  C10 SING Y N 16 
IV4 N9  C19 SING N N 17 
IV4 N9  C17 SING N N 18 
IV4 C10 C21 SING N N 19 
IV4 N11 C15 DOUB Y N 20 
IV4 C12 C15 SING Y N 21 
IV4 C13 C17 DOUB N N 22 
IV4 C14 C19 SING N N 23 
IV4 C18 C22 DOUB Y N 24 
IV4 C18 C23 SING Y N 25 
IV4 C20 C25 DOUB Y N 26 
IV4 C20 C24 SING Y N 27 
IV4 C22 C28 SING Y N 28 
IV4 C23 C27 DOUB Y N 29 
IV4 C24 C29 DOUB Y N 30 
IV4 C25 C26 SING Y N 31 
IV4 C26 C30 DOUB Y N 32 
IV4 C27 C31 SING Y N 33 
IV4 C28 C31 DOUB Y N 34 
IV4 C29 C30 SING Y N 35 
IV4 C13 H1  SING N N 36 
IV4 C15 H2  SING N N 37 
IV4 C17 H3  SING N N 38 
IV4 C21 H4  SING N N 39 
IV4 C21 H5  SING N N 40 
IV4 C21 H6  SING N N 41 
IV4 C22 H7  SING N N 42 
IV4 C24 H8  SING N N 43 
IV4 C26 H9  SING N N 44 
IV4 C28 H10 SING N N 45 
IV4 C12 H11 SING N N 46 
IV4 C14 H12 SING N N 47 
IV4 C14 H13 SING N N 48 
IV4 C19 H14 SING N N 49 
IV4 C19 H15 SING N N 50 
IV4 C23 H16 SING N N 51 
IV4 C25 H17 SING N N 52 
IV4 C27 H18 SING N N 53 
IV4 C29 H19 SING N N 54 
IV4 C30 H20 SING N N 55 
IV4 C31 H21 SING N N 56 
# 
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 
IV4 SMILES           ACDLabs              12.01 "O=C1N(C=CN1CCc1nc(oc1C)c1ccccc1)c1ccnn1c1ccccc1"                                                                                                     
IV4 InChI            InChI                1.03  "InChI=1S/C24H21N5O2/c1-18-21(26-23(31-18)19-8-4-2-5-9-19)13-15-27-16-17-28(24(27)30)22-12-14-25-29(22)20-10-6-3-7-11-20/h2-12,14,16-17H,13,15H2,1H3" 
IV4 InChIKey         InChI                1.03  NFOFESUVPDPSTC-UHFFFAOYSA-N                                                                                                                           
IV4 SMILES_CANONICAL CACTVS               3.385 "Cc1oc(nc1CCN2C=CN(C2=O)c3ccnn3c4ccccc4)c5ccccc5"                                                                                                     
IV4 SMILES           CACTVS               3.385 "Cc1oc(nc1CCN2C=CN(C2=O)c3ccnn3c4ccccc4)c5ccccc5"                                                                                                     
IV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(nc(o1)c2ccccc2)CCN3C=CN(C3=O)c4ccnn4c5ccccc5"                                                                                                   
IV4 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(nc(o1)c2ccccc2)CCN3C=CN(C3=O)c4ccnn4c5ccccc5"                                                                                                   
# 
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 
IV4 "SYSTEMATIC NAME" ACDLabs              12.01 "1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(1-phenyl-1H-pyrazol-5-yl)-1,3-dihydro-2H-imidazol-2-one" 
IV4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(2-phenylpyrazol-3-yl)imidazol-2-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 
IV4 "Create component" 2022-02-01 RCSB 
IV4 "Initial release"  2022-10-12 RCSB 
# 
