data_CNQ
# 
_chem_comp.id                                    CNQ 
_chem_comp.name                                  3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        283.712 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CNQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1WOK 
_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 
CNQ C1   C1   C  0 1 Y N N 12.069 -4.789 46.738 -0.994 0.052  -4.836 C1   CNQ 1  
CNQ C2   C2   C  0 1 Y N N 10.848 -4.100 46.943 -1.967 0.119  -3.884 C2   CNQ 2  
CNQ C3   C3   C  0 1 Y N N 10.302 -3.288 45.917 -1.626 0.100  -2.521 C3   CNQ 3  
CNQ C4   C4   C  0 1 Y N N 10.996 -3.153 44.631 -0.263 0.004  -2.145 C4   CNQ 4  
CNQ C5   C5   C  0 1 Y N N 12.244 -3.860 44.423 0.730  -0.058 -3.154 C5   CNQ 5  
CNQ C6   C6   C  0 1 Y N N 12.762 -4.673 45.493 0.347  -0.035 -4.487 C6   CNQ 6  
CNQ N7   N7   N  0 1 Y N N 9.107  -2.610 46.112 -2.572 0.166  -1.575 N7   CNQ 7  
CNQ C8   C8   C  0 1 Y N N 8.556  -1.821 45.144 -2.232 0.147  -0.309 C8   CNQ 8  
CNQ C9   C9   C  0 1 Y N N 9.196  -1.667 43.887 -0.879 0.058  0.067  C9   CNQ 9  
CNQ N10  N10  N  0 1 Y N N 10.400 -2.336 43.660 0.068  -0.006 -0.853 N10  CNQ 10 
CNQ C11  C11  C  0 1 N N N 13.009 -3.784 43.151 2.156  -0.152 -2.790 C11  CNQ 11 
CNQ N12  N12  N  0 1 N N N 12.991 -2.578 42.552 3.095  -0.216 -3.755 N12  CNQ 12 
CNQ O13  O13  O  0 1 N N N 13.616 -4.694 42.606 2.485  -0.171 -1.620 O13  CNQ 13 
CNQ C14  C14  C  0 1 Y N N 8.676  -0.830 42.757 -0.514 0.039  1.503  C14  CNQ 14 
CNQ C15  C15  C  0 1 Y N N 7.289  -0.857 42.470 0.606  0.738  1.949  C15  CNQ 15 
CNQ C16  C16  C  0 1 Y N N 6.744  -0.086 41.413 0.938  0.721  3.288  C16  CNQ 16 
CNQ C17  C17  C  0 1 Y N N 7.613  0.718  40.638 0.168  0.002  4.186  C17  CNQ 17 
CNQ C18  C18  C  0 1 Y N N 8.999  0.762  40.904 -0.942 -0.698 3.747  C18  CNQ 18 
CNQ C19  C19  C  0 1 Y N N 9.522  -0.019 41.969 -1.286 -0.683 2.412  C19  CNQ 19 
CNQ CL24 CL24 CL 0 0 N N N 6.977  1.650  39.356 0.595  -0.019 5.869  CL24 CNQ 20 
CNQ H1   H1   H  0 1 N N N 12.480 -5.415 47.547 -1.271 0.068  -5.880 H1   CNQ 21 
CNQ H2   H2   H  0 1 N N N 10.320 -4.196 47.907 -3.004 0.187  -4.178 H2   CNQ 22 
CNQ H6   H6   H  0 1 N N N 13.711 -5.219 45.356 1.099  -0.087 -5.261 H6   CNQ 23 
CNQ H8   H8   H  0 1 N N N 7.604  -1.314 45.375 -2.997 0.200  0.451  H8   CNQ 24 
CNQ H121 1H12 H  0 0 N N N 13.516 -2.526 41.679 4.033  -0.278 -3.516 H121 CNQ 25 
CNQ H122 2H12 H  0 0 N N N 12.484 -1.818 43.007 2.832  -0.205 -4.689 H122 CNQ 26 
CNQ H15  H15  H  0 1 N N N 6.622  -1.489 43.080 1.208  1.299  1.250  H15  CNQ 27 
CNQ H16  H16  H  0 1 N N N 5.663  -0.111 41.197 1.803  1.267  3.636  H16  CNQ 28 
CNQ H18  H18  H  0 1 N N N 9.662  1.395  40.291 -1.539 -1.258 4.452  H18  CNQ 29 
CNQ H19  H19  H  0 1 N N N 10.603 0.005  42.188 -2.153 -1.230 2.070  H19  CNQ 30 
# 
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 
CNQ C1  C2   DOUB Y N 1  
CNQ C1  C6   SING Y N 2  
CNQ C1  H1   SING N N 3  
CNQ C2  C3   SING Y N 4  
CNQ C2  H2   SING N N 5  
CNQ C3  C4   SING Y N 6  
CNQ C3  N7   DOUB Y N 7  
CNQ C4  C5   SING Y N 8  
CNQ C4  N10  DOUB Y N 9  
CNQ C5  C6   DOUB Y N 10 
CNQ C5  C11  SING N N 11 
CNQ C6  H6   SING N N 12 
CNQ N7  C8   SING Y N 13 
CNQ C8  C9   DOUB Y N 14 
CNQ C8  H8   SING N N 15 
CNQ C9  N10  SING Y N 16 
CNQ C9  C14  SING N N 17 
CNQ C11 N12  SING N N 18 
CNQ C11 O13  DOUB N N 19 
CNQ N12 H121 SING N N 20 
CNQ N12 H122 SING N N 21 
CNQ C14 C15  SING Y N 22 
CNQ C14 C19  DOUB Y N 23 
CNQ C15 C16  DOUB Y N 24 
CNQ C15 H15  SING N N 25 
CNQ C16 C17  SING Y N 26 
CNQ C16 H16  SING N N 27 
CNQ C17 C18  DOUB Y N 28 
CNQ C17 CL24 SING N N 29 
CNQ C18 C19  SING Y N 30 
CNQ C18 H18  SING N N 31 
CNQ C19 H19  SING N N 32 
# 
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 
CNQ SMILES           ACDLabs              10.04 Clc3ccc(c1nc2c(cccc2nc1)C(=O)N)cc3                                                                        
CNQ InChI            InChI                1.02b InChI=1/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)/f/h17H2 
CNQ InChIKey         InChI                1.02b FLYGLPYJEQPCFY-HVXXBKQBCE                                                                                 
CNQ SMILES_CANONICAL CACTVS               3.341 NC(=O)c1cccc2ncc(nc12)c3ccc(Cl)cc3                                                                        
CNQ SMILES           CACTVS               3.341 NC(=O)c1cccc2ncc(nc12)c3ccc(Cl)cc3                                                                        
CNQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c2c(c1)ncc(n2)c3ccc(cc3)Cl)C(=O)N                                                                    
CNQ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c2c(c1)ncc(n2)c3ccc(cc3)Cl)C(=O)N                                                                    
# 
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 
CNQ "SYSTEMATIC NAME" ACDLabs              10.04 3-(4-chlorophenyl)quinoxaline-5-carboxamide 
CNQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(4-chlorophenyl)quinoxaline-5-carboxamide 
# 
