data_IYD
# 
_chem_comp.id                                    IYD 
_chem_comp.name                                  "N~4~-(2-methoxyethyl)-N~4~,1-dimethyl-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                               "C23 H24 N6 O3" 
_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                        432.475 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IYD 
_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        5SGP 
_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 
IYD C5  C1  C 0 1 N N N 13.856 35.990 -14.291 1.609   -1.024 0.521  C5  IYD 1  
IYD C7  C2  C 0 1 N N N 15.954 38.419 -14.716 4.064   0.105  -1.094 C7  IYD 2  
IYD C8  C3  C 0 1 Y N N 9.743  36.040 -9.273  -5.125  0.241  0.039  C8  IYD 3  
IYD C13 C4  C 0 1 Y N N 9.626  37.335 -9.649  -4.386  0.929  0.952  C13 IYD 4  
IYD C17 C5  C 0 1 Y N N 11.623 38.252 -12.552 -0.764  0.289  1.141  C17 IYD 5  
IYD C21 C6  C 0 1 Y N N 9.122  35.504 -8.102  -6.587  0.376  -0.175 C21 IYD 6  
IYD C22 C7  C 0 1 N N N 14.188 34.219 -16.783 2.338   -3.904 1.389  C22 IYD 7  
IYD C24 C8  C 0 1 N N N 18.356 38.222 -14.773 5.333   2.118  -1.620 C24 IYD 8  
IYD C26 C9  C 0 1 Y N N 9.649  34.359 -7.546  -7.226  -0.392 -1.147 C26 IYD 9  
IYD C28 C10 C 0 1 N N N 18.953 39.426 -15.576 5.062   3.123  -0.499 C28 IYD 10 
IYD C1  C11 C 0 1 Y N N 15.700 37.255 -15.574 3.956   -1.236 -0.482 C1  IYD 11 
IYD C2  C12 C 0 1 Y N N 14.816 36.211 -15.405 2.868   -1.734 0.232  C2  IYD 12 
IYD C3  C13 C 0 1 Y N N 11.055 36.193 -10.973 -3.068  -0.428 -0.182 C3  IYD 13 
IYD N4  N1  N 0 1 Y N N 10.632 35.350 -9.987  -4.303  -0.578 -0.639 N4  IYD 14 
IYD N6  N2  N 0 1 Y N N 10.409 37.395 -10.789 -3.090  0.508  0.821  N6  IYD 15 
IYD C9  C14 C 0 1 Y N N 12.067 35.988 -11.970 -1.851  -1.040 -0.538 C9  IYD 16 
IYD N10 N3  N 0 1 Y N N 14.908 35.476 -16.502 3.189   -2.998 0.613  N10 IYD 17 
IYD N11 N4  N 0 1 Y N N 15.932 35.970 -17.284 4.473   -3.285 0.136  N11 IYD 18 
IYD C12 C15 C 0 1 Y N N 16.420 37.061 -16.746 4.929   -2.249 -0.517 C12 IYD 19 
IYD C14 C16 C 0 1 Y N N 12.317 37.024 -12.771 -0.705  -0.678 0.115  C14 IYD 20 
IYD N15 N5  N 0 1 N N N 13.253 37.026 -13.810 0.511   -1.270 -0.221 N15 IYD 21 
IYD C16 C17 C 0 1 Y N N 10.707 38.450 -11.549 -1.940  0.857  1.471  C16 IYD 22 
IYD N18 N6  N 0 1 N N N 17.174 38.895 -14.397 5.244   0.756  -1.087 N18 IYD 23 
IYD O19 O1  O 0 1 N N N 13.495 34.913 -13.897 1.559   -0.219 1.431  O19 IYD 24 
IYD O20 O2  O 0 1 N N N 14.984 39.045 -14.345 3.089   0.620  -1.604 O20 IYD 25 
IYD O23 O3  O 0 1 N N N 18.095 40.612 -15.798 6.097   3.033  0.482  O23 IYD 26 
IYD C25 C18 C 0 1 N N N 17.311 40.116 -13.577 6.438   0.102  -0.545 C25 IYD 27 
IYD C27 C19 C 0 1 Y N N 8.083  36.223 -7.493  -7.328  1.267  0.599  C27 IYD 28 
IYD C29 C20 C 0 1 N N N 18.382 41.345 -17.010 5.939   3.936  1.579  C29 IYD 29 
IYD C30 C21 C 0 1 Y N N 7.572  35.625 -6.324  -8.688  1.388  0.395  C30 IYD 30 
IYD C31 C22 C 0 1 Y N N 9.115  33.824 -6.362  -8.586  -0.262 -1.342 C31 IYD 31 
IYD C32 C23 C 0 1 Y N N 8.084  34.463 -5.735  -9.315  0.628  -0.575 C32 IYD 32 
IYD H1  H1  H 0 1 N N N 9.062  38.125 -9.177  -4.754  1.669  1.648  H1  IYD 33 
IYD H2  H2  H 0 1 N N N 11.832 39.077 -13.217 0.137   0.575  1.665  H2  IYD 34 
IYD H3  H3  H 0 1 N N N 14.596 33.758 -17.695 1.786   -4.555 0.710  H3  IYD 35 
IYD H4  H4  H 0 1 N N N 14.312 33.528 -15.936 2.959   -4.510 2.049  H4  IYD 36 
IYD H5  H5  H 0 1 N N N 13.119 34.433 -16.927 1.635   -3.322 1.985  H5  IYD 37 
IYD H6  H6  H 0 1 N N N 18.976 37.931 -13.912 4.594   2.247  -2.411 H6  IYD 38 
IYD H7  H7  H 0 1 N N N 18.165 37.340 -15.402 6.331   2.285  -2.025 H7  IYD 39 
IYD H8  H8  H 0 1 N N N 10.482 33.867 -8.026  -6.657  -1.087 -1.747 H8  IYD 40 
IYD H9  H9  H 0 1 N N N 19.246 39.045 -16.566 5.040   4.131  -0.913 H9  IYD 41 
IYD H10 H10 H 0 1 N N N 19.848 39.767 -15.035 4.101   2.900  -0.035 H10 IYD 42 
IYD H11 H11 H 0 1 N N N 12.594 35.050 -12.066 -1.821  -1.778 -1.325 H11 IYD 43 
IYD H12 H12 H 0 1 N N N 17.216 37.680 -17.133 5.893   -2.182 -1.000 H12 IYD 44 
IYD H13 H13 H 0 1 N N N 13.476 37.911 -14.218 0.567   -1.860 -0.989 H13 IYD 45 
IYD H14 H14 H 0 1 N N N 10.249 39.414 -11.383 -1.975  1.595  2.258  H14 IYD 46 
IYD H15 H15 H 0 1 N N N 18.377 40.340 -13.427 6.968   -0.410 -1.348 H15 IYD 47 
IYD H16 H16 H 0 1 N N N 16.828 40.960 -14.092 7.092   0.852  -0.098 H16 IYD 48 
IYD H17 H17 H 0 1 N N N 16.829 39.958 -12.601 6.143   -0.622 0.215  H17 IYD 49 
IYD H18 H18 H 0 1 N N N 7.707  37.156 -7.887  -6.839  1.861  1.357  H18 IYD 50 
IYD H19 H19 H 0 1 N N N 17.699 42.204 -17.090 6.764   3.805  2.278  H19 IYD 51 
IYD H20 H20 H 0 1 N N N 19.421 41.704 -16.984 5.935   4.961  1.208  H20 IYD 52 
IYD H21 H21 H 0 1 N N N 18.244 40.685 -17.879 4.996   3.729  2.086  H21 IYD 53 
IYD H22 H22 H 0 1 N N N 6.725  36.097 -5.848  -9.263  2.079  0.994  H22 IYD 54 
IYD H23 H23 H 0 1 N N N 9.518  32.911 -5.949  -9.081  -0.857 -2.096 H23 IYD 55 
IYD H24 H24 H 0 1 N N N 7.675  34.083 -4.811  -10.380 0.725  -0.730 H24 IYD 56 
# 
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 
IYD C1  C7  SING N N 1  
IYD C1  C2  DOUB Y N 2  
IYD C1  C12 SING Y N 3  
IYD C2  C5  SING N N 4  
IYD C2  N10 SING Y N 5  
IYD C3  N6  SING Y N 6  
IYD C3  N4  DOUB Y N 7  
IYD C3  C9  SING Y N 8  
IYD N4  C8  SING Y N 9  
IYD C5  N15 SING N N 10 
IYD C5  O19 DOUB N N 11 
IYD N6  C13 SING Y N 12 
IYD N6  C16 SING Y N 13 
IYD C7  O20 DOUB N N 14 
IYD C7  N18 SING N N 15 
IYD C8  C13 DOUB Y N 16 
IYD C8  C21 SING N N 17 
IYD C9  C14 DOUB Y N 18 
IYD N10 N11 SING Y N 19 
IYD N10 C22 SING N N 20 
IYD N11 C12 DOUB Y N 21 
IYD C14 C17 SING Y N 22 
IYD C14 N15 SING N N 23 
IYD C16 C17 DOUB Y N 24 
IYD N18 C25 SING N N 25 
IYD N18 C24 SING N N 26 
IYD C21 C26 DOUB Y N 27 
IYD C21 C27 SING Y N 28 
IYD O23 C28 SING N N 29 
IYD O23 C29 SING N N 30 
IYD C24 C28 SING N N 31 
IYD C26 C31 SING Y N 32 
IYD C27 C30 DOUB Y N 33 
IYD C30 C32 SING Y N 34 
IYD C31 C32 DOUB Y N 35 
IYD C13 H1  SING N N 36 
IYD C17 H2  SING N N 37 
IYD C22 H3  SING N N 38 
IYD C22 H4  SING N N 39 
IYD C22 H5  SING N N 40 
IYD C24 H6  SING N N 41 
IYD C24 H7  SING N N 42 
IYD C26 H8  SING N N 43 
IYD C28 H9  SING N N 44 
IYD C28 H10 SING N N 45 
IYD C9  H11 SING N N 46 
IYD C12 H12 SING N N 47 
IYD N15 H13 SING N N 48 
IYD C16 H14 SING N N 49 
IYD C25 H15 SING N N 50 
IYD C25 H16 SING N N 51 
IYD C25 H17 SING N N 52 
IYD C27 H18 SING N N 53 
IYD C29 H19 SING N N 54 
IYD C29 H20 SING N N 55 
IYD C29 H21 SING N N 56 
IYD C30 H22 SING N N 57 
IYD C31 H23 SING N N 58 
IYD C32 H24 SING N N 59 
# 
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 
IYD SMILES           ACDLabs              12.01 "O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccccc1)N(C)CCOC"                                                                                                         
IYD InChI            InChI                1.03  "InChI=1S/C23H24N6O3/c1-27(11-12-32-3)23(31)18-14-24-28(2)21(18)22(30)25-17-9-10-29-15-19(26-20(29)13-17)16-7-5-4-6-8-16/h4-10,13-15H,11-12H2,1-3H3,(H,25,30)" 
IYD InChIKey         InChI                1.03  OOXXGQHVVGMCGR-UHFFFAOYSA-N                                                                                                                                    
IYD SMILES_CANONICAL CACTVS               3.385 "COCCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4"                                                                                                         
IYD SMILES           CACTVS               3.385 "COCCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4"                                                                                                         
IYD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)N(C)CCOC)C(=O)Nc2ccn3cc(nc3c2)c4ccccc4"                                                                                                       
IYD SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(c(cn1)C(=O)N(C)CCOC)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 
IYD "SYSTEMATIC NAME" ACDLabs              12.01 "N~4~-(2-methoxyethyl)-N~4~,1-dimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide" 
IYD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}4-(2-methoxyethyl)-~{N}4,2-dimethyl-~{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 
IYD "Create component" 2022-02-01 RCSB 
IYD "Initial release"  2022-10-12 RCSB 
# 
