data_IJA
# 
_chem_comp.id                                    IJA 
_chem_comp.name                                  "1-methyl-N~5~-[(4S)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(1H-pyrazol-3-yl)methyl]-1H-pyrazole-4,5-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 N9 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                        441.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJA 
_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        5SF3 
_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 
IJA C10 C1  C 0 1 N N N -52.023 79.364 -14.304 -1.778 4.672  1.170  C10 IJA 1  
IJA C11 C2  C 0 1 Y N N -57.028 75.342 -10.268 3.013  0.497  -0.317 C11 IJA 2  
IJA C15 C3  C 0 1 Y N N -58.275 74.987 -8.464  4.974  -0.443 -0.229 C15 IJA 3  
IJA C16 C4  C 0 1 Y N N -58.581 76.317 -8.848  4.890  0.177  -1.436 C16 IJA 4  
IJA C17 C5  C 0 1 Y N N -55.849 76.344 -11.977 1.152  1.681  -1.014 C17 IJA 5  
IJA C18 C6  C 0 1 Y N N -56.649 77.600 -11.855 1.787  1.975  -2.239 C18 IJA 6  
IJA C19 C7  C 0 1 Y N N -57.620 77.611 -10.841 3.042  1.521  -2.459 C19 IJA 7  
IJA C20 C8  C 0 1 Y N N -58.673 74.324 -7.237  6.137  -1.217 0.271  C20 IJA 8  
IJA C21 C9  C 0 1 Y N N -59.667 74.901 -6.454  6.094  -1.806 1.534  C21 IJA 9  
IJA C22 C10 C 0 1 Y N N -58.135 73.087 -6.907  7.273  -1.364 -0.522 C22 IJA 10 
IJA C23 C11 C 0 1 Y N N -58.442 72.356 -5.757  8.351  -2.086 -0.052 C23 IJA 11 
IJA C24 C12 C 0 1 Y N N -59.998 74.120 -5.328  7.179  -2.525 1.994  C24 IJA 12 
IJA C25 C13 C 0 1 Y N N -59.383 72.942 -4.937  8.306  -2.663 1.204  C25 IJA 13 
IJA C28 C14 C 0 1 N N N -53.649 72.427 -16.147 -4.414 -2.119 -0.275 C28 IJA 14 
IJA C1  C15 C 0 1 Y N N -53.008 76.994 -14.392 -2.149 2.249  0.605  C1  IJA 15 
IJA C2  C16 C 0 1 Y N N -52.658 75.826 -15.084 -3.264 1.419  0.497  C2  IJA 16 
IJA N3  N1  N 0 1 Y N N -52.050 77.999 -14.767 -2.604 3.483  0.948  N3  IJA 17 
IJA C4  C17 C 0 1 N N N -54.095 77.232 -13.424 -0.743 1.860  0.394  C4  IJA 18 
IJA N5  N2  N 0 1 Y N N -51.181 77.532 -15.669 -3.998 3.420  1.052  N5  IJA 19 
IJA C6  C18 C 0 1 N N N -53.231 74.473 -14.913 -3.259 -0.015 0.144  C6  IJA 20 
IJA C7  C19 C 0 1 Y N N -51.547 76.202 -15.919 -4.394 2.203  0.786  C7  IJA 21 
IJA O8  O1  O 0 1 N N N -54.218 78.356 -12.962 -0.132 1.287  1.276  O8  IJA 22 
IJA N9  N3  N 0 1 N N N -54.898 76.218 -12.980 -0.134 2.139  -0.775 N9  IJA 23 
IJA N12 N4  N 0 1 Y N N -56.075 75.262 -11.253 1.774  0.961  -0.101 N12 IJA 24 
IJA N13 N5  N 0 1 Y N N -57.428 74.346 -9.382  3.824  -0.233 0.435  N13 IJA 25 
IJA N14 N6  N 0 1 Y N N -57.790 76.570 -9.999  3.658  0.772  -1.496 N14 IJA 26 
IJA O26 O2  O 0 1 N N N -53.940 74.074 -13.907 -2.207 -0.581 -0.086 O26 IJA 27 
IJA N27 N7  N 0 1 N N N -52.978 73.725 -16.010 -4.419 -0.697 0.075  N27 IJA 28 
IJA C29 C20 C 0 1 Y N N -50.813 70.125 -16.686 -7.844 -3.256 -0.996 C29 IJA 29 
IJA C30 C21 C 0 1 Y N N -52.661 71.363 -16.371 -5.828 -2.640 -0.282 C30 IJA 30 
IJA C31 C22 C 0 1 Y N N -51.229 71.431 -16.275 -6.659 -2.744 -1.402 C31 IJA 31 
IJA N32 N8  N 0 1 Y N N -51.900 69.351 -16.939 -7.766 -3.467 0.334  N32 IJA 32 
IJA N33 N9  N 0 1 Y N N -52.991 70.070 -16.743 -6.491 -3.073 0.760  N33 IJA 33 
IJA H1  H1  H 0 1 N N N -51.206 79.905 -14.803 -1.584 5.163  0.216  H1  IJA 34 
IJA H2  H2  H 0 1 N N N -52.982 79.850 -14.539 -2.303 5.360  1.832  H2  IJA 35 
IJA H3  H3  H 0 1 N N N -51.861 79.379 -13.216 -0.833 4.378  1.626  H3  IJA 36 
IJA H4  H4  H 0 1 N N N -59.270 76.995 -8.366  5.651  0.197  -2.203 H4  IJA 37 
IJA H5  H5  H 0 1 N N N -56.490 78.447 -12.506 1.276  2.555  -2.994 H5  IJA 38 
IJA H6  H6  H 0 1 N N N -58.251 78.480 -10.731 3.545  1.735  -3.390 H6  IJA 39 
IJA H7  H7  H 0 1 N N N -60.135 75.847 -6.684  5.215  -1.698 2.151  H7  IJA 40 
IJA H8  H8  H 0 1 N N N -57.422 72.656 -7.594  7.310  -0.914 -1.503 H8  IJA 41 
IJA H9  H9  H 0 1 N N N -57.979 71.407 -5.528  9.233  -2.200 -0.666 H9  IJA 42 
IJA H10 H10 H 0 1 N N N -60.810 74.475 -4.710  7.147  -2.981 2.972  H10 IJA 43 
IJA H11 H11 H 0 1 N N N -59.640 72.484 -3.993  9.152  -3.228 1.568  H11 IJA 44 
IJA H12 H12 H 0 1 N N N -54.213 72.211 -15.227 -3.975 -2.248 -1.264 H12 IJA 45 
IJA H13 H13 H 0 1 N N N -54.341 72.465 -17.001 -3.827 -2.672 0.458  H13 IJA 46 
IJA H14 H14 H 0 1 N N N -51.065 75.553 -16.635 -5.417 1.857  0.789  H14 IJA 47 
IJA H15 H15 H 0 1 N N N -54.792 75.321 -13.409 -0.596 2.661  -1.450 H15 IJA 48 
IJA H16 H16 H 0 1 N N N -52.346 74.049 -16.714 -5.258 -0.245 0.259  H16 IJA 49 
IJA H17 H17 H 0 1 N N N -49.787 69.803 -16.781 -8.700 -3.454 -1.624 H17 IJA 50 
IJA H18 H18 H 0 1 N N N -50.616 72.265 -15.967 -6.399 -2.467 -2.413 H18 IJA 51 
IJA H19 H19 H 0 1 N N N -51.878 68.393 -17.227 -8.470 -3.828 0.896  H19 IJA 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 
IJA C1  C2  DOUB Y N 1  
IJA C1  N3  SING Y N 2  
IJA C1  C4  SING N N 3  
IJA C2  C6  SING N N 4  
IJA C2  C7  SING Y N 5  
IJA N3  N5  SING Y N 6  
IJA N3  C10 SING N N 7  
IJA C4  O8  DOUB N N 8  
IJA C4  N9  SING N N 9  
IJA N5  C7  DOUB Y N 10 
IJA C6  O26 DOUB N N 11 
IJA C6  N27 SING N N 12 
IJA N9  C17 SING N N 13 
IJA C11 N12 SING Y N 14 
IJA C11 N13 DOUB Y N 15 
IJA C11 N14 SING Y N 16 
IJA N12 C17 DOUB Y N 17 
IJA N13 C15 SING Y N 18 
IJA N14 C16 SING Y N 19 
IJA N14 C19 SING Y N 20 
IJA C15 C16 DOUB Y N 21 
IJA C15 C20 SING N N 22 
IJA C17 C18 SING Y N 23 
IJA C18 C19 DOUB Y N 24 
IJA C20 C21 DOUB Y N 25 
IJA C20 C22 SING Y N 26 
IJA C21 C24 SING Y N 27 
IJA C22 C23 DOUB Y N 28 
IJA C23 C25 SING Y N 29 
IJA C24 C25 DOUB Y N 30 
IJA N27 C28 SING N N 31 
IJA C28 C30 SING N N 32 
IJA C29 C31 DOUB Y N 33 
IJA C29 N32 SING Y N 34 
IJA C30 C31 SING Y N 35 
IJA C30 N33 DOUB Y N 36 
IJA N32 N33 SING Y N 37 
IJA C10 H1  SING N N 38 
IJA C10 H2  SING N N 39 
IJA C10 H3  SING N N 40 
IJA C16 H4  SING N N 41 
IJA C18 H5  SING N N 42 
IJA C19 H6  SING N N 43 
IJA C21 H7  SING N N 44 
IJA C22 H8  SING N N 45 
IJA C23 H9  SING N N 46 
IJA C24 H10 SING N N 47 
IJA C25 H11 SING N N 48 
IJA C28 H12 SING N N 49 
IJA C28 H13 SING N N 50 
IJA C7  H14 SING N N 51 
IJA N9  H15 SING N N 52 
IJA N27 H16 SING N N 53 
IJA C29 H17 SING N N 54 
IJA C31 H18 SING N N 55 
IJA N32 H19 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 
IJA SMILES           ACDLabs              12.01 "O=C(NCc1cc[NH]n1)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1"                                                                                                                              
IJA InChI            InChI                1.03  "InChI=1S/C22H19N9O2/c1-30-19(16(12-25-30)20(32)23-11-15-7-9-24-29-15)21(33)27-18-8-10-31-13-17(26-22(31)28-18)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,23,32)(H,24,29)(H,26,27,28,33)" 
IJA InChIKey         InChI                1.03  DQNZQJQHFIIAND-UHFFFAOYSA-N                                                                                                                                                             
IJA SMILES_CANONICAL CACTVS               3.385 "Cn1ncc(C(=O)NCc2cc[nH]n2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5"                                                                                                                              
IJA SMILES           CACTVS               3.385 "Cn1ncc(C(=O)NCc2cc[nH]n2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5"                                                                                                                              
IJA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)NCc2cc[nH]n2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5"                                                                                                                            
IJA SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)NCc2cc[nH]n2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5"                                                                                                                            
# 
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 
IJA "SYSTEMATIC NAME" ACDLabs              12.01 "1-methyl-N~5~-[(4S)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-N~4~-[(1H-pyrazol-3-yl)methyl]-1H-pyrazole-4,5-dicarboxamide" 
IJA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methyl-~{N}3-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-~{N}4-(1~{H}-pyrazol-3-ylmethyl)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 
IJA "Create component" 2022-01-26 RCSB 
IJA "Initial release"  2022-10-12 RCSB 
# 
