data_GXI
# 
_chem_comp.id                                    GXI 
_chem_comp.name                                  "2-chloranyl-7-fluoranyl-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 Cl F N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-18 
_chem_comp.pdbx_modified_date                    2023-05-12 
_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                        317.745 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GXI 
_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        7XQX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
GXI C12 C1  C  0 1 N N N 19.681 66.831 42.677 -0.636 0.658  2.845  C12  GXI 1  
GXI C13 C2  C  0 1 Y N N 18.048 65.336 43.831 -1.765 0.274  0.669  C13  GXI 2  
GXI C01 C3  C  0 1 Y N N 13.979 65.890 42.855 1.726  -2.897 0.439  C01  GXI 3  
GXI C02 C4  C  0 1 Y N N 13.270 65.954 41.654 2.935  -2.731 -0.234 C02  GXI 4  
GXI C03 C5  C  0 1 Y N N 13.922 66.171 40.451 3.378  -1.487 -0.587 C03  GXI 5  
GXI C04 C6  C  0 1 Y N N 15.350 66.317 40.449 2.606  -0.363 -0.270 C04  GXI 6  
GXI C05 C7  C  0 1 Y N N 16.063 66.248 41.631 1.378  -0.535 0.414  C05  GXI 7  
GXI C06 C8  C  0 1 Y N N 15.363 66.051 42.841 0.949  -1.822 0.758  C06  GXI 8  
GXI C08 C9  C  0 1 Y N N 17.301 66.672 39.306 2.249  1.914  -0.281 C08  GXI 9  
GXI C10 C10 C  0 1 Y N N 17.459 66.397 41.584 0.617  0.618  0.723  C10  GXI 10 
GXI C14 C11 C  0 1 Y N N 17.516 64.058 43.626 -1.705 0.013  -0.694 C14  GXI 11 
GXI C15 C12 C  0 1 Y N N 17.287 63.213 44.729 -2.866 -0.231 -1.401 C15  GXI 12 
GXI C16 C13 C  0 1 Y N N 17.635 63.645 46.027 -4.091 -0.215 -0.751 C16  GXI 13 
GXI C17 C14 C  0 1 Y N N 18.177 64.915 46.234 -4.152 0.047  0.610  C17  GXI 14 
GXI C18 C15 C  0 1 Y N N 18.368 65.735 45.126 -2.991 0.290  1.319  C18  GXI 15 
GXI C20 C16 C  0 1 N N N 16.504 61.802 46.944 -6.460 -0.422 -0.715 C20  GXI 16 
GXI F22 F1  F  0 1 N N N 11.937 65.805 41.666 3.681  -3.815 -0.540 F22  GXI 17 
GXI N07 N1  N  0 1 Y N N 15.991 66.532 39.283 2.996  0.880  -0.594 N07  GXI 18 
GXI N09 N2  N  0 1 Y N N 18.048 66.614 40.411 1.094  1.801  0.357  N09  GXI 19 
GXI N11 N3  N  0 1 N N N 18.302 66.323 42.760 -0.588 0.515  1.387  N11  GXI 20 
GXI O19 O1  O  0 1 N N N 17.439 62.799 47.126 -5.234 -0.455 -1.448 O19  GXI 21 
GXI CL1 CL1 CL 0 0 N N N 18.053 66.945 37.734 2.800  3.499  -0.724 CL21 GXI 22 
GXI H1  H1  H  0 1 N N N 20.179 66.701 43.649 -0.717 1.714  3.103  H1   GXI 23 
GXI H2  H2  H  0 1 N N N 20.231 66.273 41.905 -1.500 0.120  3.234  H2   GXI 24 
GXI H3  H3  H  0 1 N N N 19.663 67.899 42.415 0.275  0.247  3.280  H3   GXI 25 
GXI H4  H4  H  0 1 N N N 13.460 65.717 43.786 1.397  -3.890 0.708  H4   GXI 26 
GXI H5  H5  H  0 1 N N N 13.364 66.229 39.528 4.317  -1.373 -1.108 H5   GXI 27 
GXI H6  H6  H  0 1 N N N 15.910 66.025 43.772 0.014  -1.962 1.279  H6   GXI 28 
GXI H7  H7  H  0 1 N N N 17.282 63.721 42.627 -0.752 0.000  -1.201 H7   GXI 29 
GXI H8  H8  H  0 1 N N N 16.847 62.238 44.582 -2.820 -0.434 -2.461 H8   GXI 30 
GXI H9  H9  H  0 1 N N N 18.441 65.251 47.226 -5.106 0.060  1.116  H9   GXI 31 
GXI H10 H10 H  0 1 N N N 18.781 66.721 45.277 -3.039 0.493  2.379  H10  GXI 32 
GXI H11 H11 H  0 1 N N N 16.427 61.199 47.861 -6.433 -1.176 0.072  H11  GXI 33 
GXI H12 H12 H  0 1 N N N 15.526 62.253 46.719 -6.591 0.564  -0.268 H12  GXI 34 
GXI H13 H13 H  0 1 N N N 16.812 61.159 46.106 -7.292 -0.629 -1.388 H13  GXI 35 
# 
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 
GXI CL1 C08 SING N N 1  
GXI N07 C08 DOUB Y N 2  
GXI N07 C04 SING Y N 3  
GXI C08 N09 SING Y N 4  
GXI N09 C10 DOUB Y N 5  
GXI C04 C03 DOUB Y N 6  
GXI C04 C05 SING Y N 7  
GXI C03 C02 SING Y N 8  
GXI C10 C05 SING Y N 9  
GXI C10 N11 SING N N 10 
GXI C05 C06 DOUB Y N 11 
GXI C02 F22 SING N N 12 
GXI C02 C01 DOUB Y N 13 
GXI C12 N11 SING N N 14 
GXI N11 C13 SING N N 15 
GXI C06 C01 SING Y N 16 
GXI C14 C13 DOUB Y N 17 
GXI C14 C15 SING Y N 18 
GXI C13 C18 SING Y N 19 
GXI C15 C16 DOUB Y N 20 
GXI C18 C17 DOUB Y N 21 
GXI C16 C17 SING Y N 22 
GXI C16 O19 SING N N 23 
GXI C20 O19 SING N N 24 
GXI C12 H1  SING N N 25 
GXI C12 H2  SING N N 26 
GXI C12 H3  SING N N 27 
GXI C01 H4  SING N N 28 
GXI C03 H5  SING N N 29 
GXI C06 H6  SING N N 30 
GXI C14 H7  SING N N 31 
GXI C15 H8  SING N N 32 
GXI C17 H9  SING N N 33 
GXI C18 H10 SING N N 34 
GXI C20 H11 SING N N 35 
GXI C20 H12 SING N N 36 
GXI C20 H13 SING N N 37 
# 
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 
GXI InChI            InChI                1.03  "InChI=1S/C16H13ClFN3O/c1-21(11-4-6-12(22-2)7-5-11)15-13-8-3-10(18)9-14(13)19-16(17)20-15/h3-9H,1-2H3" 
GXI InChIKey         InChI                1.03  YDRSHVVNDQRNJH-UHFFFAOYSA-N                                                                            
GXI SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)N(C)c2nc(Cl)nc3cc(F)ccc23"                                                                
GXI SMILES           CACTVS               3.385 "COc1ccc(cc1)N(C)c2nc(Cl)nc3cc(F)ccc23"                                                                
GXI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1ccc(cc1)OC)c2c3ccc(cc3nc(n2)Cl)F"                                                                
GXI SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1ccc(cc1)OC)c2c3ccc(cc3nc(n2)Cl)F"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           GXI 
_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        "2-chloranyl-7-fluoranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-quinazolin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GXI "Create component" 2022-05-18 PDBJ 
GXI "Initial release"  2023-05-17 RCSB 
# 
