data_IK6
# 
_chem_comp.id                                    IK6 
_chem_comp.name                                  "3-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-phenyl-2,3-dihydro-1~{H}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 N7 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                        406.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IK6 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        5SFC 
_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 
IK6 C11 C1  C 0 1 Y N N 29.065 -47.732 -12.545 ? ? ? C11 IK6 1  
IK6 C13 C2  C 0 1 N N N 30.654 -49.889 -9.401  ? ? ? C13 IK6 2  
IK6 C16 C3  C 0 1 Y N N 28.543 -49.110 -12.375 ? ? ? C16 IK6 3  
IK6 C18 C4  C 0 1 Y N N 29.080 -49.940 -11.420 ? ? ? C18 IK6 4  
IK6 C21 C5  C 0 1 Y N N 32.441 -48.878 -7.866  ? ? ? C21 IK6 5  
IK6 C22 C6  C 0 1 N N N 29.759 -43.538 -18.115 ? ? ? C22 IK6 6  
IK6 C23 C7  C 0 1 N N N 30.521 -43.887 -16.776 ? ? ? C23 IK6 7  
IK6 C24 C8  C 0 1 N N N 28.404 -43.663 -17.382 ? ? ? C24 IK6 8  
IK6 C25 C9  C 0 1 N N N 26.808 -42.273 -15.686 ? ? ? C25 IK6 9  
IK6 C26 C10 C 0 1 Y N N 33.227 -47.746 -7.574  ? ? ? C26 IK6 10 
IK6 C27 C11 C 0 1 Y N N 32.451 -49.986 -7.011  ? ? ? C27 IK6 11 
IK6 C28 C12 C 0 1 Y N N 33.246 -49.946 -5.863  ? ? ? C28 IK6 12 
IK6 C1  C13 C 0 1 N N N 27.327 -44.665 -14.918 ? ? ? C1  IK6 13 
IK6 C2  C14 C 0 1 Y N N 30.692 -48.145 -10.937 ? ? ? C2  IK6 14 
IK6 C3  C15 C 0 1 N N N 26.501 -45.652 -14.350 ? ? ? C3  IK6 15 
IK6 N4  N1  N 0 1 Y N N 30.136 -47.262 -11.869 ? ? ? N4  IK6 16 
IK6 N5  N2  N 0 1 N N N 31.752 -47.928 -10.070 ? ? ? N5  IK6 17 
IK6 N6  N3  N 0 1 Y N N 30.080 -49.450 -10.617 ? ? ? N6  IK6 18 
IK6 C7  C16 C 0 1 N N N 28.812 -44.619 -15.019 ? ? ? C7  IK6 19 
IK6 C8  C17 C 0 1 N N N 26.949 -46.805 -13.556 ? ? ? C8  IK6 20 
IK6 C9  C18 C 0 1 N N R 31.627 -48.905 -9.066  ? ? ? C9  IK6 21 
IK6 N10 N4  N 0 1 N N N 26.455 -43.644 -15.385 ? ? ? N10 IK6 22 
IK6 N12 N5  N 0 1 N N N 25.187 -44.086 -15.420 ? ? ? N12 IK6 23 
IK6 C14 C19 C 0 1 N N N 25.155 -45.289 -14.762 ? ? ? C14 IK6 24 
IK6 N15 N6  N 0 1 N N N 28.372 -46.926 -13.484 ? ? ? N15 IK6 25 
IK6 N17 N7  N 0 1 N N N 29.192 -43.949 -16.151 ? ? ? N17 IK6 26 
IK6 O19 O1  O 0 1 N N N 29.602 -45.108 -14.157 ? ? ? O19 IK6 27 
IK6 O20 O2  O 0 1 N N N 26.112 -47.578 -13.019 ? ? ? O20 IK6 28 
IK6 C29 C20 C 0 1 Y N N 34.003 -47.713 -6.417  ? ? ? C29 IK6 29 
IK6 C30 C21 C 0 1 Y N N 34.015 -48.820 -5.561  ? ? ? C30 IK6 30 
IK6 H1  H1  H 0 1 N N N 29.887 -49.955 -8.615  ? ? ? H1  IK6 31 
IK6 H2  H2  H 0 1 N N N 31.130 -50.872 -9.533  ? ? ? H2  IK6 32 
IK6 H3  H3  H 0 1 N N N 27.738 -49.462 -13.004 ? ? ? H3  IK6 33 
IK6 H4  H4  H 0 1 N N N 28.724 -50.953 -11.304 ? ? ? H4  IK6 34 
IK6 H5  H5  H 0 1 N N N 29.969 -42.529 -18.501 ? ? ? H5  IK6 35 
IK6 H6  H6  H 0 1 N N N 29.904 -44.275 -18.919 ? ? ? H6  IK6 36 
IK6 H7  H7  H 0 1 N N N 31.176 -43.090 -16.394 ? ? ? H7  IK6 37 
IK6 H8  H8  H 0 1 N N N 31.072 -44.839 -16.790 ? ? ? H8  IK6 38 
IK6 H9  H9  H 0 1 N N N 27.768 -44.492 -17.726 ? ? ? H9  IK6 39 
IK6 H10 H10 H 0 1 N N N 27.812 -42.737 -17.346 ? ? ? H10 IK6 40 
IK6 H11 H11 H 0 1 N N N 25.914 -41.730 -16.026 ? ? ? H11 IK6 41 
IK6 H12 H12 H 0 1 N N N 27.208 -41.791 -14.782 ? ? ? H12 IK6 42 
IK6 H13 H13 H 0 1 N N N 27.571 -42.256 -16.478 ? ? ? H13 IK6 43 
IK6 H14 H14 H 0 1 N N N 33.228 -46.902 -8.248  ? ? ? H14 IK6 44 
IK6 H15 H15 H 0 1 N N N 31.854 -50.858 -7.235  ? ? ? H15 IK6 45 
IK6 H16 H16 H 0 1 N N N 33.266 -50.798 -5.200  ? ? ? H16 IK6 46 
IK6 H17 H17 H 0 1 N N N 32.458 -47.224 -10.143 ? ? ? H17 IK6 47 
IK6 H18 H18 H 0 1 N N N 30.855 -48.302 -8.565  ? ? ? H18 IK6 48 
IK6 H19 H19 H 0 1 N N N 24.584 -43.431 -14.965 ? ? ? H19 IK6 49 
IK6 H20 H20 H 0 1 N N N 24.756 -46.064 -15.433 ? ? ? H20 IK6 50 
IK6 H21 H21 H 0 1 N N N 24.510 -45.205 -13.875 ? ? ? H21 IK6 51 
IK6 H22 H22 H 0 1 N N N 28.917 -46.406 -14.142 ? ? ? H22 IK6 52 
IK6 H23 H23 H 0 1 N N N 34.592 -46.838 -6.182  ? ? ? H23 IK6 53 
IK6 H24 H24 H 0 1 N N N 34.619 -48.804 -4.666  ? ? ? H24 IK6 54 
# 
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 
IK6 C1  C3  DOUB N N 1  
IK6 C1  C7  SING N N 2  
IK6 C1  N10 SING N N 3  
IK6 C2  N4  DOUB Y N 4  
IK6 C2  N5  SING N N 5  
IK6 C2  N6  SING Y N 6  
IK6 C3  C8  SING N N 7  
IK6 C3  C14 SING N N 8  
IK6 N4  C11 SING Y N 9  
IK6 N5  C9  SING N N 10 
IK6 N6  C13 SING N N 11 
IK6 N6  C18 DOUB Y N 12 
IK6 C7  N17 SING N N 13 
IK6 C7  O19 DOUB N N 14 
IK6 C8  N15 SING N N 15 
IK6 C8  O20 DOUB N N 16 
IK6 C9  C13 SING N N 17 
IK6 C9  C21 SING N N 18 
IK6 N10 N12 SING N N 19 
IK6 N10 C25 SING N N 20 
IK6 C11 N15 SING N N 21 
IK6 C11 C16 DOUB Y N 22 
IK6 N12 C14 SING N N 23 
IK6 C16 C18 SING Y N 24 
IK6 N17 C23 SING N N 25 
IK6 N17 C24 SING N N 26 
IK6 C21 C26 DOUB Y N 27 
IK6 C21 C27 SING Y N 28 
IK6 C22 C23 SING N N 29 
IK6 C22 C24 SING N N 30 
IK6 C26 C29 SING Y N 31 
IK6 C27 C28 DOUB Y N 32 
IK6 C28 C30 SING Y N 33 
IK6 C29 C30 DOUB Y N 34 
IK6 C13 H1  SING N N 35 
IK6 C13 H2  SING N N 36 
IK6 C16 H3  SING N N 37 
IK6 C18 H4  SING N N 38 
IK6 C22 H5  SING N N 39 
IK6 C22 H6  SING N N 40 
IK6 C23 H7  SING N N 41 
IK6 C23 H8  SING N N 42 
IK6 C24 H9  SING N N 43 
IK6 C24 H10 SING N N 44 
IK6 C25 H11 SING N N 45 
IK6 C25 H12 SING N N 46 
IK6 C25 H13 SING N N 47 
IK6 C26 H14 SING N N 48 
IK6 C27 H15 SING N N 49 
IK6 C28 H16 SING N N 50 
IK6 N5  H17 SING N N 51 
IK6 C9  H18 SING N N 52 
IK6 N12 H19 SING N N 53 
IK6 C14 H20 SING N N 54 
IK6 C14 H21 SING N N 55 
IK6 N15 H22 SING N N 56 
IK6 C29 H23 SING N N 57 
IK6 C30 H24 SING N N 58 
# 
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 
IK6 InChI            InChI                1.03  "InChI=1S/C21H24N7O2/c1-26-18(20(30)27-9-5-10-27)15(12-22-26)19(29)24-17-8-11-28-13-16(23-21(28)25-17)14-6-3-2-4-7-14/h2-4,6-8,11,16,22H,5,9-10,12-13H2,1H3,(H2,23,24,25,29)/t16-/m0/s1" 
IK6 InChIKey         InChI                1.03  FJGQIDWDQVPFBV-INIZCTEOSA-N                                                                                                                                                              
IK6 SMILES_CANONICAL CACTVS               3.385 "CN1NCC(=C1C(=O)N2CCC2)C(=O)Nc3cc[n]4C[C@H](Nc4n3)c5ccccc5"                                                                                                                              
IK6 SMILES           CACTVS               3.385 "CN1NCC(=C1C(=O)N2CCC2)C(=O)Nc3cc[n]4C[CH](Nc4n3)c5ccccc5"                                                                                                                               
IK6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C(=C(CN1)C(=O)NC2=CC=[N]3CC(NC3=N2)c4ccccc4)C(=O)N5CCC5"                                                                                                                             
IK6 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C(=C(CN1)C(=O)NC2=CC=[N]3CC(NC3=N2)c4ccccc4)C(=O)N5CCC5"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           IK6 
_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        "3-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-(2-phenyl-2,3-dihydro-1~{H}-imidazo[1,2-a]pyrimidin-7-yl)-1,5-dihydropyrazole-4-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 
IK6 "Create component" 2022-01-26 RCSB 
IK6 "Initial release"  2022-10-12 RCSB 
# 
