data_JSF
# 
_chem_comp.id                                    JSF 
_chem_comp.name                                  "3,6-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H17 N5 O" 
_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                        343.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JSF 
_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        5SIR 
_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 
JSF N3  N1  N 0 1 Y N N 13.659 35.362 -14.781 4.841  -0.584 0.088  N3  JSF 1  
JSF C4  C1  C 0 1 Y N N 13.935 36.605 -14.367 4.005  0.445  0.006  C4  JSF 2  
JSF C5  C2  C 0 1 Y N N 14.888 37.411 -15.021 4.491  1.748  -0.076 C5  JSF 3  
JSF C6  C3  C 0 1 Y N N 15.574 36.885 -16.119 5.861  1.956  -0.070 C6  JSF 4  
JSF C7  C4  C 0 1 N N N 15.171 38.821 -14.545 3.541  2.914  -0.171 C7  JSF 5  
JSF C8  C5  C 0 1 N N N 13.964 33.433 -16.230 7.050  -1.615 0.191  C8  JSF 6  
JSF C13 C6  C 0 1 Y N N 10.829 37.883 -11.442 0.204  -2.601 -0.084 C13 JSF 7  
JSF C21 C7  C 0 1 Y N N 8.540  35.073 -6.670  -4.994 0.296  0.027  C21 JSF 8  
JSF C22 C8  C 0 1 Y N N 9.092  33.875 -6.208  -5.157 1.679  0.077  C22 JSF 9  
JSF C24 C9  C 0 1 Y N N 7.600  33.953 -4.327  -7.535 1.393  0.057  C24 JSF 10 
JSF C26 C10 C 0 1 Y N N 7.540  35.734 -5.951  -6.114 -0.533 -0.008 C26 JSF 11 
JSF C1  C11 C 0 1 Y N N 15.263 35.581 -16.507 6.698  0.854  0.018  C1  JSF 12 
JSF C2  C12 C 0 1 Y N N 14.299 34.845 -15.814 6.145  -0.414 0.096  C2  JSF 13 
JSF C9  C13 C 0 1 N N N 13.114 37.121 -13.259 2.543  0.205  0.000  C9  JSF 14 
JSF O10 O1  O 0 1 N N N 13.052 38.323 -13.054 1.773  1.144  0.031  O10 JSF 15 
JSF N11 N2  N 0 1 N N N 12.323 36.247 -12.606 2.068  -1.056 -0.039 N11 JSF 16 
JSF C12 C14 C 0 1 Y N N 11.449 36.606 -11.567 0.700  -1.281 -0.044 C12 JSF 17 
JSF C14 C15 C 0 1 Y N N 9.981  38.111 -10.387 -1.132 -2.805 -0.089 C14 JSF 18 
JSF N15 N3  N 0 1 Y N N 11.184 35.662 -10.685 -0.134 -0.259 -0.011 N15 JSF 19 
JSF C16 C16 C 0 1 Y N N 10.350 35.859 -9.661  -1.461 -0.455 -0.016 C16 JSF 20 
JSF N17 N4  N 0 1 Y N N 9.727  37.095 -9.487  -1.972 -1.727 -0.049 N17 JSF 21 
JSF C18 C17 C 0 1 Y N N 8.952  36.976 -8.344  -3.337 -1.620 -0.043 C18 JSF 22 
JSF C19 C18 C 0 1 Y N N 9.115  35.678 -7.895  -3.631 -0.292 0.005  C19 JSF 23 
JSF N20 N5  N 0 1 Y N N 9.980  35.023 -8.692  -2.476 0.396  0.011  N20 JSF 24 
JSF C23 C19 C 0 1 Y N N 8.614  33.308 -5.041  -6.427 2.220  0.092  C23 JSF 25 
JSF C25 C20 C 0 1 Y N N 7.060  35.154 -4.785  -7.378 0.020  0.007  C25 JSF 26 
JSF H1  H1  H 0 1 N N N 16.316 37.465 -16.647 6.268  2.955  -0.132 H1  JSF 27 
JSF H2  H2  H 0 1 N N N 15.977 38.801 -13.797 3.203  3.189  0.828  H2  JSF 28 
JSF H3  H3  H 0 1 N N N 15.479 39.442 -15.400 4.051  3.761  -0.628 H3  JSF 29 
JSF H4  H4  H 0 1 N N N 14.262 39.245 -14.093 2.682  2.634  -0.781 H4  JSF 30 
JSF H5  H5  H 0 1 N N N 13.188 33.028 -15.564 7.253  -1.835 1.239  H5  JSF 31 
JSF H6  H6  H 0 1 N N N 13.594 33.434 -17.266 6.564  -2.473 -0.273 H6  JSF 32 
JSF H7  H7  H 0 1 N N N 14.866 32.808 -16.164 7.987  -1.405 -0.324 H7  JSF 33 
JSF H8  H8  H 0 1 N N N 11.023 38.660 -12.167 0.885  -3.438 -0.116 H8  JSF 34 
JSF H9  H9  H 0 1 N N N 9.887  33.395 -6.759  -4.293 2.325  0.104  H9  JSF 35 
JSF H10 H10 H 0 1 N N N 7.231  33.516 -3.411  -8.526 1.821  0.069  H10 JSF 36 
JSF H11 H11 H 0 1 N N N 7.148  36.679 -6.297  -5.992 -1.605 -0.047 H11 JSF 37 
JSF H12 H12 H 0 1 N N N 15.772 35.137 -17.350 7.770  0.983  0.025  H12 JSF 38 
JSF H13 H13 H 0 1 N N N 12.361 35.285 -12.877 2.682  -1.806 -0.063 H13 JSF 39 
JSF H14 H14 H 0 1 N N N 9.516  39.078 -10.262 -1.532 -3.808 -0.125 H14 JSF 40 
JSF H15 H15 H 0 1 N N N 8.342  37.745 -7.893  -4.046 -2.434 -0.072 H15 JSF 41 
JSF H16 H16 H 0 1 N N N 9.021  32.374 -4.684  -6.555 3.292  0.131  H16 JSF 42 
JSF H17 H17 H 0 1 N N N 6.267  35.634 -4.231  -8.247 -0.621 -0.019 H17 JSF 43 
# 
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 
JSF C1  C2  DOUB Y N 1  
JSF C1  C6  SING Y N 2  
JSF C2  N3  SING Y N 3  
JSF C2  C8  SING N N 4  
JSF N3  C4  DOUB Y N 5  
JSF C4  C5  SING Y N 6  
JSF C4  C9  SING N N 7  
JSF C5  C6  DOUB Y N 8  
JSF C5  C7  SING N N 9  
JSF C9  O10 DOUB N N 10 
JSF C9  N11 SING N N 11 
JSF N11 C12 SING N N 12 
JSF C12 C13 SING Y N 13 
JSF C12 N15 DOUB Y N 14 
JSF C13 C14 DOUB Y N 15 
JSF C14 N17 SING Y N 16 
JSF N15 C16 SING Y N 17 
JSF C16 N17 SING Y N 18 
JSF C16 N20 DOUB Y N 19 
JSF N17 C18 SING Y N 20 
JSF C18 C19 DOUB Y N 21 
JSF C19 N20 SING Y N 22 
JSF C19 C21 SING N N 23 
JSF C21 C22 DOUB Y N 24 
JSF C21 C26 SING Y N 25 
JSF C22 C23 SING Y N 26 
JSF C23 C24 DOUB Y N 27 
JSF C24 C25 SING Y N 28 
JSF C25 C26 DOUB Y N 29 
JSF C6  H1  SING N N 30 
JSF C7  H2  SING N N 31 
JSF C7  H3  SING N N 32 
JSF C7  H4  SING N N 33 
JSF C8  H5  SING N N 34 
JSF C8  H6  SING N N 35 
JSF C8  H7  SING N N 36 
JSF C13 H8  SING N N 37 
JSF C22 H9  SING N N 38 
JSF C24 H10 SING N N 39 
JSF C26 H11 SING N N 40 
JSF C1  H12 SING N N 41 
JSF N11 H13 SING N N 42 
JSF C14 H14 SING N N 43 
JSF C18 H15 SING N N 44 
JSF C23 H16 SING N N 45 
JSF C25 H17 SING N N 46 
# 
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 
JSF SMILES           ACDLabs              12.01 "Cc1ccc(C)nc1C(=O)Nc1nc2nc(cn2cc1)c1ccccc1"                                                                                         
JSF InChI            InChI                1.03  "InChI=1S/C20H17N5O/c1-13-8-9-14(2)21-18(13)19(26)23-17-10-11-25-12-16(22-20(25)24-17)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,22,23,24,26)" 
JSF InChIKey         InChI                1.03  PLVHLXWZSDKRMA-UHFFFAOYSA-N                                                                                                         
JSF SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(C)c(n1)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4"                                                                                       
JSF SMILES           CACTVS               3.385 "Cc1ccc(C)c(n1)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4"                                                                                       
JSF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(nc1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4)C"                                                                                         
JSF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(nc1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4)C"                                                                                         
# 
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 
JSF "SYSTEMATIC NAME" ACDLabs              12.01 "3,6-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]pyridine-2-carboxamide" 
JSF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3,6-dimethyl-~{N}-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyridine-2-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 
JSF "Create component" 2022-02-01 RCSB 
JSF "Initial release"  2022-10-12 RCSB 
# 
