data_IJN
# 
_chem_comp.id                                    IJN 
_chem_comp.name                                  "(10S)-1-(2-chlorophenyl)-8-methoxy-3,4-dimethylimidazo[1,5-a]quinazolin-5(4H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 Cl N3 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                        353.802 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJN 
_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        5SF7 
_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 
IJN C15  C1  C  0 1 Y N N 16.192 -36.470 17.433 1.740  2.500  -0.371 C15  IJN 1  
IJN C17  C2  C  0 1 Y N N 16.929 -38.358 16.497 -0.204 1.550  -0.435 C17  IJN 2  
IJN C18  C3  C  0 1 N N N 16.105 -35.338 18.373 2.802  3.570  -0.387 C18  IJN 3  
IJN C19  C4  C  0 1 Y N N 17.723 -39.569 16.204 -1.665 1.355  -0.532 C19  IJN 4  
IJN C20  C5  C  0 1 Y N N 18.521 -39.606 15.048 -2.455 1.384  0.621  C20  IJN 5  
IJN C21  C6  C  0 1 Y N N 19.310 -40.709 14.723 -3.820 1.201  0.522  C21  IJN 6  
IJN C22  C7  C  0 1 Y N N 19.246 -41.765 15.625 -4.405 0.989  -0.713 C22  IJN 7  
IJN C23  C8  C  0 1 Y N N 18.465 -41.758 16.796 -3.628 0.960  -1.858 C23  IJN 8  
IJN C24  C9  C  0 1 Y N N 17.707 -40.638 17.103 -2.264 1.147  -1.776 C24  IJN 9  
IJN C1   C10 C  0 1 Y N N 15.321 -39.847 14.222 -0.619 -1.445 -0.174 C1   IJN 10 
IJN C2   C11 C  0 1 Y N N 14.530 -40.332 13.128 -0.696 -2.825 -0.047 C2   IJN 11 
IJN C3   C12 C  0 1 Y N N 13.559 -39.576 12.472 0.460  -3.583 0.115  C3   IJN 12 
IJN C4   C13 C  0 1 Y N N 13.327 -38.271 12.933 1.686  -2.979 0.150  C4   IJN 13 
IJN O5   O1  O  0 1 N N N 14.832 -41.634 12.760 -1.906 -3.438 -0.080 O5   IJN 14 
IJN C6   C14 C  0 1 N N N 13.713 -42.501 12.480 -1.916 -4.861 0.056  C6   IJN 15 
IJN C7   C15 C  0 1 Y N N 15.078 -38.532 14.686 0.616  -0.821 -0.139 C7   IJN 16 
IJN C8   C16 C  0 1 Y N N 14.064 -37.749 14.042 1.780  -1.593 0.024  C8   IJN 17 
IJN C9   C17 C  0 1 N N N 13.781 -36.397 14.518 3.084  -0.912 0.061  C9   IJN 18 
IJN N10  N1  N  0 1 N N N 14.374 -35.974 15.734 3.123  0.431  -0.066 N10  IJN 19 
IJN O11  O2  O  0 1 N N N 12.949 -35.671 13.944 4.111  -1.549 0.203  O11  IJN 20 
IJN C12  C18 C  0 1 N N N 13.993 -34.770 16.434 4.415  1.122  -0.033 C12  IJN 21 
IJN N13  N2  N  0 1 Y N N 15.798 -37.947 15.772 0.728  0.560  -0.263 N13  IJN 22 
IJN C14  C19 C  0 1 Y N N 15.376 -36.723 16.332 1.957  1.166  -0.227 C14  IJN 23 
IJN N16  N3  N  0 1 Y N N 17.180 -37.492 17.512 0.424  2.703  -0.492 N16  IJN 24 
IJN CL25 CL1 CL 0 0 N N N 18.551 -38.228 14.051 -1.721 1.648  2.172  CL25 IJN 25 
IJN H1   H1  H  0 1 N N N 16.909 -35.418 19.120 2.979  3.921  0.630  H1   IJN 26 
IJN H2   H2  H  0 1 N N N 16.212 -34.393 17.820 3.726  3.159  -0.794 H2   IJN 27 
IJN H3   H3  H  0 1 N N N 15.129 -35.357 18.881 2.470  4.403  -1.006 H3   IJN 28 
IJN H4   H4  H  0 1 N N N 19.925 -40.741 13.836 -4.432 1.223  1.412  H4   IJN 29 
IJN H5   H5  H  0 1 N N N 19.833 -42.647 15.414 -5.473 0.846  -0.784 H5   IJN 30 
IJN H6   H6  H  0 1 N N N 18.456 -42.618 17.450 -4.092 0.794  -2.819 H6   IJN 31 
IJN H7   H7  H  0 1 N N N 17.122 -40.594 18.010 -1.661 1.128  -2.671 H7   IJN 32 
IJN H8   H8  H  0 1 N N N 16.079 -40.467 14.678 -1.519 -0.861 -0.299 H8   IJN 33 
IJN H9   H9  H  0 1 N N N 13.005 -39.981 11.638 0.388  -4.657 0.213  H9   IJN 34 
IJN H10  H10 H  0 1 N N N 12.585 -37.655 12.446 2.579  -3.573 0.276  H10  IJN 35 
IJN H11  H11 H  0 1 N N N 14.082 -43.499 12.202 -1.338 -5.307 -0.754 H11  IJN 36 
IJN H12  H12 H  0 1 N N N 13.079 -42.582 13.375 -1.473 -5.137 1.013  H12  IJN 37 
IJN H13  H13 H  0 1 N N N 13.124 -42.083 11.650 -2.943 -5.223 0.012  H13  IJN 38 
IJN H14  H14 H  0 1 N N N 14.600 -34.668 17.346 5.214  0.393  0.098  H14  IJN 39 
IJN H15  H15 H  0 1 N N N 14.160 -33.899 15.783 4.563  1.659  -0.970 H15  IJN 40 
IJN H16  H16 H  0 1 N N N 12.929 -34.825 16.706 4.427  1.829  0.796  H16  IJN 41 
# 
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 
IJN C1  C2   DOUB Y N 1  
IJN C1  C7   SING Y N 2  
IJN C2  C3   SING Y N 3  
IJN C2  O5   SING N N 4  
IJN C3  C4   DOUB Y N 5  
IJN C4  C8   SING Y N 6  
IJN O5  C6   SING N N 7  
IJN C7  C8   DOUB Y N 8  
IJN C7  N13  SING N N 9  
IJN C8  C9   SING N N 10 
IJN C9  N10  SING N N 11 
IJN C9  O11  DOUB N N 12 
IJN N10 C12  SING N N 13 
IJN N10 C14  SING N N 14 
IJN N13 C14  SING Y N 15 
IJN N13 C17  SING Y N 16 
IJN C14 C15  DOUB Y N 17 
IJN C15 N16  SING Y N 18 
IJN C15 C18  SING N N 19 
IJN N16 C17  DOUB Y N 20 
IJN C17 C19  SING N N 21 
IJN C19 C20  DOUB Y N 22 
IJN C19 C24  SING Y N 23 
IJN C20 C21  SING Y N 24 
IJN C20 CL25 SING N N 25 
IJN C21 C22  DOUB Y N 26 
IJN C22 C23  SING Y N 27 
IJN C23 C24  DOUB Y N 28 
IJN C18 H1   SING N N 29 
IJN C18 H2   SING N N 30 
IJN C18 H3   SING N N 31 
IJN C21 H4   SING N N 32 
IJN C22 H5   SING N N 33 
IJN C23 H6   SING N N 34 
IJN C24 H7   SING N N 35 
IJN C1  H8   SING N N 36 
IJN C3  H9   SING N N 37 
IJN C4  H10  SING N N 38 
IJN C6  H11  SING N N 39 
IJN C6  H12  SING N N 40 
IJN C6  H13  SING N N 41 
IJN C12 H14  SING N N 42 
IJN C12 H15  SING N N 43 
IJN C12 H16  SING N N 44 
# 
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 
IJN SMILES           ACDLabs              12.01 "Clc1ccccc1c1nc(C)c2n1c1cc(OC)ccc1C(=O)N2C"                                                                         
IJN InChI            InChI                1.03  "InChI=1S/C19H16ClN3O2/c1-11-18-22(2)19(24)14-9-8-12(25-3)10-16(14)23(18)17(21-11)13-6-4-5-7-15(13)20/h4-10H,1-3H3" 
IJN InChIKey         InChI                1.03  AHMFLINKVLCXJT-UHFFFAOYSA-N                                                                                         
IJN SMILES_CANONICAL CACTVS               3.385 "COc1ccc2C(=O)N(C)c3n(c2c1)c(nc3C)c4ccccc4Cl"                                                                       
IJN SMILES           CACTVS               3.385 "COc1ccc2C(=O)N(C)c3n(c2c1)c(nc3C)c4ccccc4Cl"                                                                       
IJN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2n(c(n1)c3ccccc3Cl)-c4cc(ccc4C(=O)N2C)OC"                                                                      
IJN SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2n(c(n1)c3ccccc3Cl)-c4cc(ccc4C(=O)N2C)OC"                                                                      
# 
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 
IJN "SYSTEMATIC NAME" ACDLabs              12.01 "(10S)-1-(2-chlorophenyl)-8-methoxy-3,4-dimethylimidazo[1,5-a]quinazolin-5(4H)-one" 
IJN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(2-chlorophenyl)-8-methoxy-3,4-dimethyl-imidazo[1,5-a]quinazolin-5-one"          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IJN "Create component" 2022-01-26 RCSB 
IJN "Initial release"  2022-10-12 RCSB 
# 
