data_JXX
# 
_chem_comp.id                                    JXX 
_chem_comp.name                                  "2-chloro-4-(morpholin-4-yl)quinazoline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-02 
_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                        249.696 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JXX 
_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        5SJ6 
_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 
JXX C13  C1  C  0 1 N N N 93.429 -5.213  14.202 -2.216 0.184  1.210  C13  JXX 1  
JXX C16  C2  C  0 1 N N N 91.298 -3.137  14.458 -3.689 -0.231 -1.198 C16  JXX 2  
JXX C17  C3  C  0 1 N N N 91.164 -4.452  15.195 -2.216 0.184  -1.210 C17  JXX 3  
JXX C1   C4  C  0 1 Y N N 89.320 -8.770  17.581 2.756  -2.968 -0.001 C1   JXX 4  
JXX C2   C5  C  0 1 Y N N 89.697 -7.468  17.775 1.416  -3.341 -0.000 C2   JXX 5  
JXX C3   C6  C  0 1 Y N N 90.520 -6.887  16.853 0.427  -2.400 0.000  C3   JXX 6  
JXX C4   C7  C  0 1 Y N N 89.826 -9.490  16.479 3.120  -1.654 -0.000 C4   JXX 7  
JXX C5   C8  C  0 1 Y N N 90.643 -8.875  15.548 2.131  -0.662 0.000  C5   JXX 8  
JXX C6   C9  C  0 1 Y N N 91.010 -7.565  15.755 0.767  -1.043 0.001  C6   JXX 9  
JXX C7   C10 C  0 1 Y N N 91.866 -6.938  14.842 -0.214 -0.021 0.001  C7   JXX 10 
JXX N8   N1  N  0 1 Y N N 92.344 -7.669  13.802 0.195  1.240  0.001  N8   JXX 11 
JXX C9   C11 C  0 1 Y N N 92.006 -8.992  13.630 1.483  1.549  0.000  C9   JXX 12 
JXX N10  N2  N  0 1 Y N N 91.128 -9.610  14.476 2.435  0.645  0.000  N10  JXX 13 
JXX CL11 CL1 CL 0 0 N N N 92.709 -9.869  12.304 1.933  3.226  -0.000 CL11 JXX 14 
JXX N12  N3  N  0 1 N N N 92.196 -5.513  14.980 -1.558 -0.330 0.000  N12  JXX 15 
JXX C14  C12 C  0 1 N N N 93.300 -3.893  13.451 -3.690 -0.231 1.197  C14  JXX 16 
JXX O15  O1  O  0 1 N N N 92.622 -2.872  14.197 -4.306 0.250  -0.000 O15  JXX 17 
JXX H22  H1  H  0 1 N N N 94.283 -5.151  14.893 -1.729 -0.229 2.093  H22  JXX 18 
JXX H23  H2  H  0 1 N N N 93.602 -6.022  13.478 -2.145 1.272  1.230  H23  JXX 19 
JXX H26  H3  H  0 1 N N N 90.881 -2.329  15.077 -4.195 0.196  -2.064 H26  JXX 20 
JXX H27  H4  H  0 1 N N N 90.745 -3.194  13.509 -3.762 -1.318 -1.234 H27  JXX 21 
JXX H29  H5  H  0 1 N N N 90.194 -4.884  14.909 -1.728 -0.229 -2.093 H29  JXX 22 
JXX H28  H6  H  0 1 N N N 91.160 -4.220  16.270 -2.144 1.272  -1.230 H28  JXX 23 
JXX H18  H7  H  0 1 N N N 88.637 -9.244  18.270 3.520  -3.731 0.003  H18  JXX 24 
JXX H19  H8  H  0 1 N N N 89.352 -6.914  18.636 1.154  -4.389 -0.001 H19  JXX 25 
JXX H20  H9  H  0 1 N N N 90.799 -5.853  16.989 -0.610 -2.701 0.000  H20  JXX 26 
JXX H21  H10 H  0 1 N N N 89.573 -10.533 16.361 4.165  -1.379 -0.000 H21  JXX 27 
JXX H24  H13 H  0 1 N N N 94.310 -3.532  13.206 -3.762 -1.318 1.232  H24  JXX 28 
JXX H25  H14 H  0 1 N N N 92.740 -4.075  12.522 -4.196 0.196  2.063  H25  JXX 29 
# 
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 
JXX C1  C2   DOUB Y N 1  
JXX C2  C3   SING Y N 2  
JXX C1  C4   SING Y N 3  
JXX C4  C5   DOUB Y N 4  
JXX C3  C6   DOUB Y N 5  
JXX C5  C6   SING Y N 6  
JXX C6  C7   SING Y N 7  
JXX C7  N8   DOUB Y N 8  
JXX N8  C9   SING Y N 9  
JXX C5  N10  SING Y N 10 
JXX C9  N10  DOUB Y N 11 
JXX C7  N12  SING N N 12 
JXX N12 C13  SING N N 13 
JXX C13 C14  SING N N 14 
JXX C14 O15  SING N N 15 
JXX O15 C16  SING N N 16 
JXX N12 C17  SING N N 17 
JXX C16 C17  SING N N 18 
JXX C13 H22  SING N N 19 
JXX C13 H23  SING N N 20 
JXX C16 H26  SING N N 21 
JXX C16 H27  SING N N 22 
JXX C17 H29  SING N N 23 
JXX C17 H28  SING N N 24 
JXX C1  H18  SING N N 25 
JXX C2  H19  SING N N 26 
JXX C3  H20  SING N N 27 
JXX C4  H21  SING N N 28 
JXX C14 H24  SING N N 29 
JXX C14 H25  SING N N 30 
JXX C9  CL11 SING N N 31 
# 
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 
JXX SMILES           ACDLabs              12.01 "Clc1nc(N2CCOCC2)c2ccccc2n1"                                                           
JXX InChI            InChI                1.03  "InChI=1S/C12H12ClN3O/c13-12-14-10-4-2-1-3-9(10)11(15-12)16-5-7-17-8-6-16/h1-4H,5-8H2" 
JXX InChIKey         InChI                1.03  NJBDGZVAZRMIFM-UHFFFAOYSA-N                                                            
JXX SMILES_CANONICAL CACTVS               3.385 "Clc1nc2ccccc2c(n1)N3CCOCC3"                                                           
JXX SMILES           CACTVS               3.385 "Clc1nc2ccccc2c(n1)N3CCOCC3"                                                           
JXX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(nc(n2)Cl)N3CCOCC3"                                                       
JXX SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(nc(n2)Cl)N3CCOCC3"                                                       
# 
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 
JXX "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-4-(morpholin-4-yl)quinazoline"   
JXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(2-chloranylquinazolin-4-yl)morpholine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JXX "Create component" 2022-02-02 RCSB 
JXX "Initial release"  2022-10-12 RCSB 
# 
