data_YQ8
# 
_chem_comp.id                                    YQ8 
_chem_comp.name                                  "4-(4-chlorophenyl)-7,8-dimethoxy-5-methyl-4H-pyrido[2,3,4-de]quinazoline" 
_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                     2023-02-15 
_chem_comp.pdbx_modified_date                    2024-02-16 
_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                     YQ8 
_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        7FTP 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
YQ8 C10  C1  C  0 1 Y N N N N N 27.419 -14.161 -13.949 4.248  -0.075 -1.212 C10  YQ8 1  
YQ8 C11  C2  C  0 1 Y N N N N N 27.166 -13.614 -16.287 4.300  -0.006 1.185  C11  YQ8 2  
YQ8 C13  C3  C  0 1 Y N N N N N 22.571 -9.368  -13.495 -2.195 1.703  -0.029 C13  YQ8 3  
YQ8 C15  C4  C  0 1 Y N N N N N 22.431 -11.652 -13.565 -0.282 2.984  -0.157 C15  YQ8 4  
YQ8 C17  C5  C  0 1 Y N N N N N 24.092 -7.019  -13.698 -3.333 -0.858 0.173  C17  YQ8 5  
YQ8 C18  C6  C  0 1 Y N N N N N 22.702 -6.955  -13.449 -4.135 0.283  0.112  C18  YQ8 6  
YQ8 C19  C7  C  0 1 Y N N N N N 21.972 -8.101  -13.293 -3.582 1.548  0.011  C19  YQ8 7  
YQ8 C22  C8  C  0 1 N N N N N N 20.818 -5.516  -13.043 -6.260 1.349  0.080  C22  YQ8 8  
YQ8 C24  C9  C  0 1 N N N N N N 25.405 -5.220  -12.805 -4.206 -2.765 -0.950 C24  YQ8 9  
YQ8 C25  C10 C  0 1 N N N N N N 28.158 -9.752  -14.670 1.209  -2.862 0.238  C25  YQ8 10 
YQ8 C1   C11 C  0 1 Y N N N N N 24.729 -8.229  -13.906 -1.949 -0.734 0.140  C1   YQ8 11 
YQ8 C2   C12 C  0 1 Y N N N N N 23.959 -9.434  -13.763 -1.375 0.554  0.040  C2   YQ8 12 
YQ8 C3   C13 C  0 1 Y N N N N N 24.496 -10.652 -13.962 0.024  0.702  0.005  C3   YQ8 13 
YQ8 N4   N1  N  0 1 N N N N N N 25.879 -10.769 -14.252 0.819  -0.415 0.071  N4   YQ8 14 
YQ8 C5   C14 C  0 1 N N N N N N 26.702 -9.594  -14.370 0.281  -1.677 0.170  C5   YQ8 15 
YQ8 C6   C15 C  0 1 N N N N N N 26.141 -8.384  -14.176 -1.045 -1.888 0.207  C6   YQ8 16 
YQ8 C7   C16 C  0 1 Y N N N N N 26.417 -12.064 -14.598 2.210  -0.266 0.037  C7   YQ8 17 
YQ8 C8   C17 C  0 1 Y N N N N N 26.565 -12.416 -15.940 2.927  -0.152 1.221  C8   YQ8 18 
YQ8 C9   C18 C  0 1 Y N N N N N 27.597 -14.468 -15.289 4.960  0.033  -0.031 C9   YQ8 19 
YQ8 C12  C19 C  0 1 Y N N N N N 26.860 -12.939 -13.604 2.875  -0.222 -1.181 C12  YQ8 20 
YQ8 N14  N2  N  0 1 Y N N N N N 21.792 -10.496 -13.377 -1.593 2.902  -0.124 N14  YQ8 21 
YQ8 N16  N3  N  0 1 Y N N N N N 23.732 -11.869 -13.805 0.518  1.930  -0.091 N16  YQ8 22 
YQ8 O20  O1  O  0 1 N N N N N N 24.800 -5.851  -13.929 -3.905 -2.089 0.272  O20  YQ8 23 
YQ8 O21  O2  O  0 1 N N N N N N 22.209 -5.680  -13.332 -5.487 0.148  0.146  O21  YQ8 24 
YQ8 CL23 CL1 CL 0 0 N N N N N N 28.321 -15.998 -15.729 6.686  0.217  -0.073 CL23 YQ8 25 
YQ8 H28  H1  H  0 1 N N N N N N 27.712 -14.864 -13.183 4.766  -0.040 -2.159 H28  YQ8 26 
YQ8 H29  H2  H  0 1 N N N N N N 27.297 -13.878 -17.326 4.858  0.079  2.105  H29  YQ8 27 
YQ8 H31  H3  H  0 1 N N N N N N 21.814 -12.537 -13.517 0.167  3.963  -0.234 H31  YQ8 28 
YQ8 H32  H4  H  0 1 N N N N N N 20.931 -8.039  -13.014 -4.223 2.415  -0.036 H32  YQ8 29 
YQ8 H34  H5  H  0 1 N N N N N N 20.580 -4.444  -12.981 -6.008 1.990  0.925  H34  YQ8 30 
YQ8 H33  H6  H  0 1 N N N N N N 20.221 -5.979  -13.842 -6.041 1.871  -0.851 H33  YQ8 31 
YQ8 H35  H7  H  0 1 N N N N N N 20.584 -6.000  -12.083 -7.321 1.100  0.116  H35  YQ8 32 
YQ8 H37  H8  H  0 1 N N N N N N 25.930 -4.311  -13.133 -4.903 -2.164 -1.535 H37  YQ8 33 
YQ8 H38  H9  H  0 1 N N N N N N 24.629 -4.952  -12.073 -3.289 -2.913 -1.520 H38  YQ8 34 
YQ8 H36  H10 H  0 1 N N N N N N 26.124 -5.911  -12.340 -4.657 -3.733 -0.729 H36  YQ8 35 
YQ8 H41  H11 H  0 1 N N N N N N 28.631 -8.761  -14.725 1.524  -3.019 1.270  H41  YQ8 36 
YQ8 H39  H12 H  0 1 N N N N N N 28.635 -10.342 -13.873 0.692  -3.751 -0.122 H39  YQ8 37 
YQ8 H40  H13 H  0 1 N N N N N N 28.280 -10.270 -15.633 2.085  -2.674 -0.383 H40  YQ8 38 
YQ8 H26  H14 H  0 1 N N N N N N 26.765 -7.504  -14.224 -1.440 -2.890 0.285  H26  YQ8 39 
YQ8 H27  H15 H  0 1 N N N N N N 26.209 -11.750 -16.712 2.411  -0.177 2.170  H27  YQ8 40 
YQ8 H30  H16 H  0 1 N N N N N N 26.767 -12.664 -12.564 2.319  -0.301 -2.104 H30  YQ8 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 
YQ8 C1  C2   DOUB Y N 1  
YQ8 C1  C6   SING N N 2  
YQ8 C1  C17  SING Y N 3  
YQ8 C2  C3   SING Y N 4  
YQ8 C2  C13  SING Y N 5  
YQ8 C3  N16  DOUB Y N 6  
YQ8 C3  N4   SING N N 7  
YQ8 N4  C7   SING N N 8  
YQ8 N4  C5   SING N N 9  
YQ8 C5  C6   DOUB N N 10 
YQ8 C5  C25  SING N N 11 
YQ8 C7  C8   DOUB Y N 12 
YQ8 C7  C12  SING Y N 13 
YQ8 C8  C11  SING Y N 14 
YQ8 C9  C10  SING Y N 15 
YQ8 C9  C11  DOUB Y N 16 
YQ8 C9  CL23 SING N N 17 
YQ8 C10 C12  DOUB Y N 18 
YQ8 C13 N14  SING Y N 19 
YQ8 C13 C19  DOUB Y N 20 
YQ8 N14 C15  DOUB Y N 21 
YQ8 C15 N16  SING Y N 22 
YQ8 C17 C18  DOUB Y N 23 
YQ8 C17 O20  SING N N 24 
YQ8 C18 C19  SING Y N 25 
YQ8 C18 O21  SING N N 26 
YQ8 O20 C24  SING N N 27 
YQ8 O21 C22  SING N N 28 
YQ8 C10 H28  SING N N 29 
YQ8 C11 H29  SING N N 30 
YQ8 C15 H31  SING N N 31 
YQ8 C19 H32  SING N N 32 
YQ8 C22 H34  SING N N 33 
YQ8 C22 H33  SING N N 34 
YQ8 C22 H35  SING N N 35 
YQ8 C24 H37  SING N N 36 
YQ8 C24 H38  SING N N 37 
YQ8 C24 H36  SING N N 38 
YQ8 C25 H41  SING N N 39 
YQ8 C25 H39  SING N N 40 
YQ8 C25 H40  SING N N 41 
YQ8 C6  H26  SING N N 42 
YQ8 C8  H27  SING N N 43 
YQ8 C12 H30  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 
YQ8 SMILES           ACDLabs              12.01 "Clc1ccc(cc1)N1C(C)=Cc2c(OC)c(cc3ncnc1c32)OC"                                                                       
YQ8 InChI            InChI                1.06  "InChI=1S/C19H16ClN3O2/c1-11-8-14-17-15(9-16(24-2)18(14)25-3)21-10-22-19(17)23(11)13-6-4-12(20)5-7-13/h4-10H,1-3H3" 
YQ8 InChIKey         InChI                1.06  JOBFAFOYRWCTPD-UHFFFAOYSA-N                                                                                         
YQ8 SMILES_CANONICAL CACTVS               3.385 "COc1cc2ncnc3N(C(=Cc(c1OC)c23)C)c4ccc(Cl)cc4"                                                                       
YQ8 SMILES           CACTVS               3.385 "COc1cc2ncnc3N(C(=Cc(c1OC)c23)C)c4ccc(Cl)cc4"                                                                       
YQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=Cc2c3c(cc(c2OC)OC)ncnc3N1c4ccc(cc4)Cl"                                                                         
YQ8 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=Cc2c3c(cc(c2OC)OC)ncnc3N1c4ccc(cc4)Cl"                                                                         
# 
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 
YQ8 "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-chlorophenyl)-7,8-dimethoxy-5-methyl-4H-pyrido[2,3,4-de]quinazoline"                                             
YQ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(4-chlorophenyl)-10,11-dimethoxy-7-methyl-2,4,6-triazatricyclo[7.3.1.0^{5,13}]trideca-1(12),2,4,7,9(13),10-hexaene" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YQ8 "Create component" 2023-02-15 RCSB 
YQ8 "Initial release"  2024-02-21 RCSB 
# 
