data_K5F
# 
_chem_comp.id                                    K5F 
_chem_comp.name                                  "N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-03 
_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                        388.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K5F 
_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        5SJT 
_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 
K5F C5  C1  C 0 1 N N N 13.611 35.964 -14.060 -2.303 -0.548 -0.488 C5  K5F 1  
K5F C7  C2  C 0 1 N N N 15.765 38.279 -14.566 -4.643 1.263  0.585  C7  K5F 2  
K5F C8  C3  C 0 1 Y N N 9.665  35.663 -8.992  4.521  0.098  -0.055 C8  K5F 3  
K5F C13 C4  C 0 1 Y N N 9.479  36.975 -9.382  3.884  0.547  -1.170 C13 K5F 4  
K5F C17 C5  C 0 1 Y N N 11.302 38.211 -12.333 0.216  0.258  -1.349 C17 K5F 5  
K5F C21 C6  C 0 1 Y N N 9.044  35.040 -7.813  5.985  0.140  0.186  C21 K5F 6  
K5F C22 C7  C 0 1 N N N 13.917 33.924 -16.509 -3.340 -3.465 -0.493 C22 K5F 7  
K5F C24 C8  C 0 1 N N N 18.286 38.039 -14.606 -6.991 1.340  -0.062 C24 K5F 8  
K5F C26 C9  C 0 1 Y N N 7.992  35.683 -7.122  6.836  0.680  -0.776 C26 K5F 9  
K5F C28 C10 C 0 1 Y N N 9.003  33.217 -6.226  7.875  -0.314 1.595  C28 K5F 10 
K5F C1  C11 C 0 1 Y N N 15.498 37.073 -15.405 -4.678 -0.203 0.408  C1  K5F 11 
K5F C2  C12 C 0 1 Y N N 14.545 36.042 -15.205 -3.640 -1.004 -0.068 C2  K5F 12 
K5F C3  C13 C 0 1 Y N N 10.907 35.950 -10.794 2.397  -0.255 0.249  C3  K5F 13 
K5F N4  N1  N 0 1 Y N N 10.525 35.056 -9.889  3.598  -0.385 0.794  N4  K5F 14 
K5F N6  N2  N 0 1 Y N N 10.267 37.158 -10.502 2.546  0.322  -0.987 N6  K5F 15 
K5F C9  C14 C 0 1 Y N N 11.822 35.874 -11.893 1.112  -0.600 0.706  C9  K5F 16 
K5F N10 N3  N 0 1 Y N N 14.651 35.172 -16.238 -4.096 -2.284 -0.069 N10 K5F 17 
K5F N11 N4  N 0 1 Y N N 15.581 35.679 -17.080 -5.413 -2.279 0.404  N11 K5F 18 
K5F C12 C15 C 0 1 Y N N 16.098 36.785 -16.578 -5.761 -1.052 0.692  C12 K5F 19 
K5F C14 C16 C 0 1 Y N N 11.976 36.998 -12.662 0.027  -0.337 -0.084 C14 K5F 20 
K5F N15 N5  N 0 1 N N N 12.841 37.017 -13.746 -1.255 -0.671 0.350  N15 K5F 21 
K5F C16 C17 C 0 1 Y N N 10.486 38.277 -11.257 1.456  0.573  -1.772 C16 K5F 22 
K5F N18 N6  N 0 1 N N N 17.029 38.713 -14.219 -5.741 2.000  0.322  N18 K5F 23 
K5F O19 O1  O 0 1 N N N 13.426 34.980 -13.440 -2.145 -0.066 -1.594 O19 K5F 24 
K5F O20 O2  O 0 1 N N N 14.793 38.907 -14.152 -3.625 1.805  0.969  O20 K5F 25 
K5F C23 C18 C 0 1 N N N 17.153 39.914 -13.376 -5.683 3.460  0.421  C23 K5F 26 
K5F C25 C19 C 0 1 Y N N 9.567  33.840 -7.301  6.512  -0.356 1.376  C25 K5F 27 
K5F C27 C20 C 0 1 Y N N 7.444  35.078 -6.002  8.197  0.717  -0.547 C27 K5F 28 
K5F C29 C21 C 0 1 Y N N 7.945  33.834 -5.573  8.716  0.219  0.635  C29 K5F 29 
K5F H1  H1  H 0 1 N N N 8.845  37.710 -8.907  4.346  0.997  -2.037 H1  K5F 30 
K5F H2  H2  H 0 1 N N N 11.445 39.086 -12.950 -0.636 0.462  -1.981 H2  K5F 31 
K5F H3  H3  H 0 1 N N N 14.248 33.505 -17.471 -2.879 -3.933 0.377  H3  K5F 32 
K5F H4  H4  H 0 1 N N N 14.116 33.200 -15.705 -4.013 -4.175 -0.973 H4  K5F 33 
K5F H5  H5  H 0 1 N N N 12.838 34.135 -16.553 -2.564 -3.166 -1.198 H5  K5F 34 
K5F H6  H6  H 0 1 N N N 19.142 38.596 -14.197 -7.592 1.153  0.828  H6  K5F 35 
K5F H7  H7  H 0 1 N N N 18.290 37.014 -14.206 -7.545 1.983  -0.746 H7  K5F 36 
K5F H8  H8  H 0 1 N N N 18.361 38.005 -15.703 -6.766 0.394  -0.554 H8  K5F 37 
K5F H9  H9  H 0 1 N N N 7.619  36.637 -7.464  6.432  1.069  -1.699 H9  K5F 38 
K5F H10 H10 H 0 1 N N N 9.374  32.260 -5.889  8.285  -0.702 2.516  H10 K5F 39 
K5F H11 H11 H 0 1 N N N 12.369 34.968 -12.107 0.982  -1.056 1.677  H11 K5F 40 
K5F H12 H12 H 0 1 N N N 16.882 37.370 -17.037 -6.720 -0.743 1.081  H12 K5F 41 
K5F H13 H13 H 0 1 N N N 12.892 37.841 -14.311 -1.392 -0.992 1.255  H13 K5F 42 
K5F H14 H14 H 0 1 N N N 10.009 39.210 -10.995 1.590  1.028  -2.743 H14 K5F 43 
K5F H15 H15 H 0 1 N N N 18.217 40.125 -13.192 -5.394 3.878  -0.544 H15 K5F 44 
K5F H16 H16 H 0 1 N N N 16.693 40.771 -13.889 -6.663 3.844  0.704  H16 K5F 45 
K5F H17 H17 H 0 1 N N N 16.642 39.743 -12.417 -4.949 3.745  1.175  H17 K5F 46 
K5F H18 H18 H 0 1 N N N 10.435 33.401 -7.769  5.857  -0.772 2.127  H18 K5F 47 
K5F H19 H19 H 0 1 N N N 6.640  35.557 -5.463  8.858  1.136  -1.291 H19 K5F 48 
K5F H20 H20 H 0 1 N N N 7.497  33.350 -4.718  9.781  0.250  0.810  H20 K5F 49 
# 
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 
K5F C1  C7  SING N N 1  
K5F C1  C2  DOUB Y N 2  
K5F C1  C12 SING Y N 3  
K5F C2  C5  SING N N 4  
K5F C2  N10 SING Y N 5  
K5F C3  N6  SING Y N 6  
K5F C3  N4  DOUB Y N 7  
K5F C3  C9  SING Y N 8  
K5F N4  C8  SING Y N 9  
K5F C5  N15 SING N N 10 
K5F C5  O19 DOUB N N 11 
K5F N6  C13 SING Y N 12 
K5F N6  C16 SING Y N 13 
K5F C7  N18 SING N N 14 
K5F C7  O20 DOUB N N 15 
K5F C8  C13 DOUB Y N 16 
K5F C8  C21 SING N N 17 
K5F C9  C14 DOUB Y N 18 
K5F N10 N11 SING Y N 19 
K5F N10 C22 SING N N 20 
K5F N11 C12 DOUB Y N 21 
K5F C14 C17 SING Y N 22 
K5F C14 N15 SING N N 23 
K5F C16 C17 DOUB Y N 24 
K5F N18 C23 SING N N 25 
K5F N18 C24 SING N N 26 
K5F C21 C25 DOUB Y N 27 
K5F C21 C26 SING Y N 28 
K5F C25 C28 SING Y N 29 
K5F C26 C27 DOUB Y N 30 
K5F C27 C29 SING Y N 31 
K5F C28 C29 DOUB Y N 32 
K5F C13 H1  SING N N 33 
K5F C17 H2  SING N N 34 
K5F C22 H3  SING N N 35 
K5F C22 H4  SING N N 36 
K5F C22 H5  SING N N 37 
K5F C24 H6  SING N N 38 
K5F C24 H7  SING N N 39 
K5F C24 H8  SING N N 40 
K5F C26 H9  SING N N 41 
K5F C28 H10 SING N N 42 
K5F C9  H11 SING N N 43 
K5F C12 H12 SING N N 44 
K5F N15 H13 SING N N 45 
K5F C16 H14 SING N N 46 
K5F C23 H15 SING N N 47 
K5F C23 H16 SING N N 48 
K5F C23 H17 SING N N 49 
K5F C25 H18 SING N N 50 
K5F C27 H19 SING N N 51 
K5F C29 H20 SING N N 52 
# 
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 
K5F SMILES           ACDLabs              12.01 "O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N(C)C"                                                                                     
K5F InChI            InChI                1.03  "InChI=1S/C21H20N6O2/c1-25(2)21(29)16-12-22-26(3)19(16)20(28)23-15-9-10-27-13-17(24-18(27)11-15)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,28)" 
K5F InChIKey         InChI                1.03  BVARGKCDJUUMRO-UHFFFAOYSA-N                                                                                                             
K5F SMILES_CANONICAL CACTVS               3.385 "CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4"                                                                                     
K5F SMILES           CACTVS               3.385 "CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4"                                                                                     
K5F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3c2)c4ccccc4"                                                                                   
K5F SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3c2)c4ccccc4"                                                                                   
# 
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 
K5F "SYSTEMATIC NAME" ACDLabs              12.01 "N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide" 
K5F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}4,~{N}4,2-trimethyl-~{N}3-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-3,4-dicarboxamide"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
K5F "Create component" 2022-02-03 RCSB 
K5F "Initial release"  2022-10-12 RCSB 
# 
