data_A1LVL
# 
_chem_comp.id                                    A1LVL 
_chem_comp.name                                  "7-chloranyl-5-(2-cyclopropylpyridin-3-yl)-1-methyl-imidazo[4,5-c]quinolin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H15 Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-27 
_chem_comp.pdbx_modified_date                    2024-12-20 
_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                        350.802 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LVL 
_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        8XJ2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1LVL O   O1  O  0 1 N N N N N N 110.091 148.881 105.397 0.108  2.828  0.783  O   A1LVL 1  
A1LVL C1  C1  C  0 1 Y N N N N N 111.721 149.180 109.234 -1.777 -0.648 0.021  C1  A1LVL 2  
A1LVL C2  C2  C  0 1 Y N N N N N 110.880 148.085 108.883 -0.391 -0.583 0.250  C2  A1LVL 3  
A1LVL C3  C3  C  0 1 Y N N N N N 110.569 147.135 109.875 0.361  -1.753 0.213  C3  A1LVL 4  
A1LVL C4  C4  C  0 1 Y N N N N N 111.110 147.233 111.155 -0.252 -2.961 -0.046 C4  A1LVL 5  
A1LVL C5  C5  C  0 1 Y N N N N N 111.959 148.281 111.483 -1.620 -3.025 -0.272 C5  A1LVL 6  
A1LVL C6  C6  C  0 1 Y N N N N N 112.257 149.255 110.527 -2.383 -1.880 -0.239 C6  A1LVL 7  
A1LVL C7  C7  C  0 1 Y N N N N N 111.950 150.184 108.203 -2.568 0.586  0.066  C7  A1LVL 8  
A1LVL C8  C8  C  0 1 Y N N N N N 111.384 150.090 106.943 -1.918 1.790  0.330  C8  A1LVL 9  
A1LVL C9  C9  C  0 1 N N N N N N 110.542 148.969 106.538 -0.473 1.782  0.552  C9  A1LVL 10 
A1LVL N1  N1  N  0 1 N N N N N N 110.329 147.996 107.543 0.221  0.630  0.509  N1  A1LVL 11 
A1LVL C10 C10 C  0 1 Y N N N N N 109.567 146.842 107.191 1.603  0.660  0.734  C10 A1LVL 12 
A1LVL N2  N2  N  0 1 Y N N N N N 112.662 151.359 108.168 -3.889 0.885  -0.097 N2  A1LVL 13 
A1LVL C11 C11 C  0 1 Y N N N N N 112.502 151.906 106.921 -4.024 2.230  0.065  C11 A1LVL 14 
A1LVL N3  N3  N  0 1 Y N N N N N 111.736 151.164 106.158 -2.861 2.761  0.317  N3  A1LVL 15 
A1LVL C12 C12 C  0 1 Y N N N N N 110.209 145.597 107.112 2.113  0.519  2.022  C12 A1LVL 16 
A1LVL C13 C13 C  0 1 Y N N N N N 109.484 144.470 106.747 3.487  0.555  2.193  C13 A1LVL 17 
A1LVL C14 C14 C  0 1 Y N N N N N 108.140 144.626 106.471 4.301  0.728  1.089  C14 A1LVL 18 
A1LVL N4  N4  N  0 1 Y N N N N N 107.491 145.808 106.533 3.786  0.859  -0.118 N4  A1LVL 19 
A1LVL C15 C15 C  0 1 Y N N N N N 108.194 146.925 106.880 2.485  0.825  -0.326 C15 A1LVL 20 
A1LVL CL  CL1 CL 0 0 N N N N N N 110.722 146.050 112.342 0.697  -4.414 -0.091 CL  A1LVL 21 
A1LVL C16 C16 C  0 1 N N N N N N 107.421 148.229 106.941 1.949  0.979  -1.726 C16 A1LVL 22 
A1LVL C17 C17 C  0 1 N N N N N N 113.457 151.977 109.199 -4.964 -0.065 -0.392 C17 A1LVL 23 
A1LVL C18 C18 C  0 1 N N N N N N 107.211 148.938 108.261 2.959  0.967  -2.875 C18 A1LVL 24 
A1LVL C19 C19 C  0 1 N N N N N N 106.054 148.266 107.589 2.277  2.275  -2.470 C19 A1LVL 25 
A1LVL H1  H1  H  0 1 N N N N N N 109.902 146.319 109.640 1.426  -1.714 0.387  H1  A1LVL 26 
A1LVL H2  H2  H  0 1 N N N N N N 112.387 148.343 112.473 -2.088 -3.977 -0.473 H2  A1LVL 27 
A1LVL H3  H3  H  0 1 N N N N N N 112.909 150.076 110.787 -3.447 -1.933 -0.415 H3  A1LVL 28 
A1LVL H4  H4  H  0 1 N N N N N N 112.952 152.835 106.605 -4.954 2.775  -0.005 H4  A1LVL 29 
A1LVL H5  H5  H  0 1 N N N N N N 111.263 145.515 107.334 1.454  0.386  2.867  H5  A1LVL 30 
A1LVL H6  H6  H  0 1 N N N N N N 109.957 143.501 106.681 3.918  0.449  3.178  H6  A1LVL 31 
A1LVL H7  H7  H  0 1 N N N N N N 107.574 143.750 106.189 5.373  0.762  1.217  H7  A1LVL 32 
A1LVL H8  H8  H  0 1 N N N N N N 107.545 148.888 106.069 0.974  0.527  -1.908 H8  A1LVL 33 
A1LVL H9  H9  H  0 1 N N N N N N 113.433 151.353 110.105 -5.313 -0.518 0.536  H9  A1LVL 34 
A1LVL H10 H10 H  0 1 N N N N N N 114.495 152.077 108.850 -5.790 0.459  -0.874 H10 A1LVL 35 
A1LVL H11 H11 H  0 1 N N N N N N 113.050 152.973 109.429 -4.589 -0.842 -1.057 H11 A1LVL 36 
A1LVL H12 H12 H  0 1 N N N N N N 107.631 148.514 109.185 4.012  0.848  -2.618 H12 A1LVL 37 
A1LVL H13 H13 H  0 1 N N N N N N 107.257 150.036 108.308 2.649  0.507  -3.813 H13 A1LVL 38 
A1LVL H14 H14 H  0 1 N N N N N N 105.251 148.871 107.143 1.518  2.676  -3.142 H14 A1LVL 39 
A1LVL H15 H15 H  0 1 N N N N N N 105.626 147.349 108.020 2.881  3.017  -1.946 H15 A1LVL 40 
# 
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 
A1LVL O   C9  DOUB N N 1  
A1LVL N3  C11 DOUB Y N 2  
A1LVL N3  C8  SING Y N 3  
A1LVL C14 N4  DOUB Y N 4  
A1LVL C14 C13 SING Y N 5  
A1LVL N4  C15 SING Y N 6  
A1LVL C9  C8  SING N N 7  
A1LVL C9  N1  SING N N 8  
A1LVL C13 C12 DOUB Y N 9  
A1LVL C15 C16 SING N N 10 
A1LVL C15 C10 DOUB Y N 11 
A1LVL C11 N2  SING Y N 12 
A1LVL C16 C19 SING N N 13 
A1LVL C16 C18 SING N N 14 
A1LVL C8  C7  DOUB Y N 15 
A1LVL C12 C10 SING Y N 16 
A1LVL C10 N1  SING N N 17 
A1LVL N1  C2  SING N N 18 
A1LVL C19 C18 SING N N 19 
A1LVL N2  C7  SING Y N 20 
A1LVL N2  C17 SING N N 21 
A1LVL C7  C1  SING N N 22 
A1LVL C2  C1  DOUB Y N 23 
A1LVL C2  C3  SING Y N 24 
A1LVL C1  C6  SING Y N 25 
A1LVL C3  C4  DOUB Y N 26 
A1LVL C6  C5  DOUB Y N 27 
A1LVL C4  C5  SING Y N 28 
A1LVL C4  CL  SING N N 29 
A1LVL C3  H1  SING N N 30 
A1LVL C5  H2  SING N N 31 
A1LVL C6  H3  SING N N 32 
A1LVL C11 H4  SING N N 33 
A1LVL C12 H5  SING N N 34 
A1LVL C13 H6  SING N N 35 
A1LVL C14 H7  SING N N 36 
A1LVL C16 H8  SING N N 37 
A1LVL C17 H9  SING N N 38 
A1LVL C17 H10 SING N N 39 
A1LVL C17 H11 SING N N 40 
A1LVL C18 H12 SING N N 41 
A1LVL C18 H13 SING N N 42 
A1LVL C19 H14 SING N N 43 
A1LVL C19 H15 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 
A1LVL InChI            InChI                1.06  "InChI=1S/C19H15ClN4O/c1-23-10-22-17-18(23)13-7-6-12(20)9-15(13)24(19(17)25)14-3-2-8-21-16(14)11-4-5-11/h2-3,6-11H,4-5H2,1H3" 
A1LVL InChIKey         InChI                1.06  FELOKFNJXFDCKP-UHFFFAOYSA-N                                                                                                   
A1LVL SMILES_CANONICAL CACTVS               3.385 "Cn1cnc2C(=O)N(c3cccnc3C4CC4)c5cc(Cl)ccc5c12"                                                                                 
A1LVL SMILES           CACTVS               3.385 "Cn1cnc2C(=O)N(c3cccnc3C4CC4)c5cc(Cl)ccc5c12"                                                                                 
A1LVL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cnc2c1-c3ccc(cc3N(C2=O)c4cccnc4C5CC5)Cl"                                                                                  
A1LVL SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cnc2c1-c3ccc(cc3N(C2=O)c4cccnc4C5CC5)Cl"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1LVL 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "7-chloranyl-5-(2-cyclopropylpyridin-3-yl)-1-methyl-imidazo[4,5-c]quinolin-4-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 
A1LVL "Create component" 2023-12-27 PDBJ 
A1LVL "Initial release"  2024-12-25 RCSB 
# 
