data_JYA
# 
_chem_comp.id                                    JYA 
_chem_comp.name                                  "(10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine-6-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-02 
_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                        281.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JYA 
_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        5SJ8 
_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 
JYA N3  N1  N 0 1 Y N N 93.549 -7.443  13.846 1.656  0.612  -0.170 N3  JYA 1  
JYA C4  C1  C 0 1 Y N N 92.807 -10.070 12.958 0.497  3.082  0.197  C4  JYA 2  
JYA C5  C2  C 0 1 Y N N 92.105 -9.435  14.016 -0.297 1.925  0.101  C5  JYA 3  
JYA C6  C3  C 0 1 Y N N 92.535 -8.128  14.429 0.336  0.682  -0.086 C6  JYA 4  
JYA C7  C4  C 0 1 Y N N 90.435 -9.459  15.606 -2.409 0.958  0.105  C7  JYA 5  
JYA C10 C5  C 0 1 N N N 95.777 -6.146  12.730 4.281  0.248  -0.363 C10 JYA 6  
JYA C17 C6  C 0 1 N N N 89.438 -7.508  18.281 -3.756 -2.018 -0.181 C17 JYA 7  
JYA C20 C7  C 0 1 N N N 92.947 -3.069  14.313 3.188  -3.315 0.717  C20 JYA 8  
JYA C1  C8  C 0 1 Y N N 93.872 -9.385  12.390 1.856  2.953  0.104  C1  JYA 9  
JYA C2  C9  C 0 1 Y N N 94.219 -8.064  12.864 2.415  1.690  -0.082 C2  JYA 10 
JYA N8  N2  N 0 1 Y N N 91.053 -10.077 14.599 -1.637 2.021  0.190  N8  JYA 11 
JYA O9  O1  O 0 1 N N N 95.291 -7.401  12.233 3.762  1.566  -0.173 O9  JYA 12 
JYA C11 C10 C 0 1 N N N 89.302 -10.111 16.206 -3.832 1.093  0.202  C11 JYA 13 
JYA C12 C11 C 0 1 Y N N 90.815 -8.165  16.139 -1.807 -0.361 -0.091 C12 JYA 14 
JYA N13 N3  N 0 1 Y N N 91.872 -7.482  15.464 -0.430 -0.467 -0.183 N13 JYA 15 
JYA C14 C12 C 0 1 Y N N 91.991 -6.202  16.031 -0.147 -1.771 -0.358 C14 JYA 16 
JYA N15 N4  N 0 1 Y N N 91.135 -6.081  17.054 -1.265 -2.452 -0.377 N15 JYA 17 
JYA C16 C13 C 0 1 Y N N 90.423 -7.280  17.189 -2.301 -1.625 -0.217 C16 JYA 18 
JYA C18 C14 C 0 1 N N N 92.915 -5.133  15.582 1.235  -2.353 -0.509 C18 JYA 19 
JYA C19 C15 C 0 1 N N N 92.196 -4.355  14.494 1.785  -2.724 0.870  C19 JYA 20 
JYA N21 N5  N 0 1 N N N 88.367 -10.661 16.648 -4.960 1.199  0.280  N21 JYA 21 
JYA H1  H1  H 0 1 N N N 92.522 -11.051 12.608 0.044  4.052  0.341  H1  JYA 22 
JYA H2  H2  H 0 1 N N N 96.610 -5.800  12.101 3.885  -0.168 -1.290 H2  JYA 23 
JYA H3  H3  H 0 1 N N N 94.966 -5.403  12.706 5.368  0.290  -0.420 H3  JYA 24 
JYA H4  H4  H 0 1 N N N 96.127 -6.273  13.765 3.984  -0.383 0.475  H4  JYA 25 
JYA H5  H5  H 0 1 N N N 89.382 -6.613  18.918 -4.165 -1.989 -1.191 H5  JYA 26 
JYA H6  H6  H 0 1 N N N 88.448 -7.711  17.846 -3.849 -3.028 0.219  H6  JYA 27 
JYA H7  H7  H 0 1 N N N 89.755 -8.369  18.887 -4.304 -1.323 0.454  H7  JYA 28 
JYA H8  H8  H 0 1 N N N 92.462 -2.467  13.530 3.141  -4.207 0.092  H8  JYA 29 
JYA H9  H9  H 0 1 N N N 92.947 -2.508  15.259 3.843  -2.580 0.250  H9  JYA 30 
JYA H10 H10 H 0 1 N N N 93.983 -3.288  14.017 3.580  -3.580 1.699  H10 JYA 31 
JYA H11 H11 H 0 1 N N N 94.442 -9.839  11.593 2.491  3.823  0.174  H11 JYA 32 
JYA H12 H12 H 0 1 N N N 93.161 -4.468  16.423 1.188  -3.245 -1.133 H12 JYA 33 
JYA H13 H13 H 0 1 N N N 93.839 -5.576  15.182 1.890  -1.617 -0.975 H13 JYA 34 
JYA H14 H14 H 0 1 N N N 92.196 -4.929  13.555 1.130  -3.460 1.336  H14 JYA 35 
JYA H15 H15 H 0 1 N N N 91.159 -4.149  14.798 1.833  -1.832 1.494  H15 JYA 36 
# 
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 
JYA C1  C2  DOUB Y N 1  
JYA C1  C4  SING Y N 2  
JYA C2  N3  SING Y N 3  
JYA C2  O9  SING N N 4  
JYA N3  C6  DOUB Y N 5  
JYA C4  C5  DOUB Y N 6  
JYA C5  C6  SING Y N 7  
JYA C5  N8  SING Y N 8  
JYA C6  N13 SING Y N 9  
JYA C7  N8  DOUB Y N 10 
JYA C7  C11 SING N N 11 
JYA C7  C12 SING Y N 12 
JYA O9  C10 SING N N 13 
JYA C11 N21 TRIP N N 14 
JYA C12 N13 SING Y N 15 
JYA C12 C16 DOUB Y N 16 
JYA N13 C14 SING Y N 17 
JYA C14 N15 DOUB Y N 18 
JYA C14 C18 SING N N 19 
JYA N15 C16 SING Y N 20 
JYA C16 C17 SING N N 21 
JYA C18 C19 SING N N 22 
JYA C19 C20 SING N N 23 
JYA C4  H1  SING N N 24 
JYA C10 H2  SING N N 25 
JYA C10 H3  SING N N 26 
JYA C10 H4  SING N N 27 
JYA C17 H5  SING N N 28 
JYA C17 H6  SING N N 29 
JYA C17 H7  SING N N 30 
JYA C20 H8  SING N N 31 
JYA C20 H9  SING N N 32 
JYA C20 H10 SING N N 33 
JYA C1  H11 SING N N 34 
JYA C18 H12 SING N N 35 
JYA C18 H13 SING N N 36 
JYA C19 H14 SING N N 37 
JYA C19 H15 SING N N 38 
# 
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 
JYA SMILES           ACDLabs              12.01 "COc1ccc2nc(C#N)c3c(C)nc(CCC)n3c2n1"                                                                   
JYA InChI            InChI                1.03  "InChI=1S/C15H15N5O/c1-4-5-12-17-9(2)14-11(8-16)18-10-6-7-13(21-3)19-15(10)20(12)14/h6-7H,4-5H2,1-3H3" 
JYA InChIKey         InChI                1.03  GQYPTVVKCVYXLX-UHFFFAOYSA-N                                                                            
JYA SMILES_CANONICAL CACTVS               3.385 "CCCc1nc(C)c2n1c3nc(OC)ccc3nc2C#N"                                                                     
JYA SMILES           CACTVS               3.385 "CCCc1nc(C)c2n1c3nc(OC)ccc3nc2C#N"                                                                     
JYA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCc1nc(c2n1c3c(ccc(n3)OC)nc2C#N)C"                                                                   
JYA SMILES           "OpenEye OEToolkits" 2.0.7 "CCCc1nc(c2n1c3c(ccc(n3)OC)nc2C#N)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 
JYA "SYSTEMATIC NAME" ACDLabs              12.01 "(10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine-6-carbonitrile"                                 
JYA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(13),3,5,7,9,11-hexaene-7-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JYA "Create component" 2022-02-02 RCSB 
JYA "Initial release"  2022-10-12 RCSB 
# 
