data_JXO
# 
_chem_comp.id                                    JXO 
_chem_comp.name                                  6-chloroquinoxalin-2-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 Cl N3" 
_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                        179.606 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JXO 
_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        5SJ5 
_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 
JXO C1   C1  C  0 1 Y N N 91.616 -8.154  14.981 -0.289 0.640  0.003  C1   JXO 1  
JXO C2   C2  C  0 1 Y N N 91.047 -9.451  14.699 -0.702 -0.715 0.001  C2   JXO 2  
JXO C3   C3  C  0 1 Y N N 91.208 -7.445  16.114 1.084  0.940  0.003  C3   JXO 3  
JXO N4   N1  N  0 1 Y N N 92.594 -7.590  14.164 -1.207 1.615  -0.001 N4   JXO 4  
JXO N5   N2  N  0 1 Y N N 91.413 -10.209 13.632 -2.009 -1.009 0.000  N5   JXO 5  
JXO C6   C4  C  0 1 Y N N 90.079 -10.016 15.558 0.268  -1.732 -0.002 C6   JXO 6  
JXO C7   C5  C  0 1 Y N N 90.264 -8.017  16.929 1.997  -0.071 0.000  C7   JXO 7  
JXO C8   C6  C  0 1 Y N N 92.937 -8.324  13.131 -2.482 1.310  -0.006 C8   JXO 8  
JXO C9   C7  C  0 1 Y N N 92.352 -9.663  12.843 -2.897 -0.034 0.002  C9   JXO 9  
JXO C10  C8  C  0 1 Y N N 89.682 -9.293  16.627 1.589  -1.405 -0.002 C10  JXO 10 
JXO CL11 CL1 CL 0 0 N N N 89.729 -7.247  18.395 3.691  0.305  0.000  CL11 JXO 11 
JXO N12  N3  N  0 1 N N N 92.768 -10.349 11.673 -4.251 -0.336 0.002  N12  JXO 12 
JXO H13  H1  H  0 1 N N N 91.624 -6.475  16.342 1.414  1.968  0.004  H13  JXO 13 
JXO H14  H2  H  0 1 N N N 89.669 -10.996 15.366 -0.034 -2.769 -0.003 H14  JXO 14 
JXO H15  H3  H  0 1 N N N 93.683 -7.936  12.454 -3.220 2.098  -0.009 H15  JXO 15 
JXO H16  H4  H  0 1 N N N 88.908 -9.685  17.270 2.331  -2.189 -0.004 H16  JXO 16 
JXO H17  H5  H  0 1 N N N 92.265 -11.209 11.594 -4.541 -1.261 0.000  H17  JXO 17 
JXO H18  H6  H  0 1 N N N 92.585 -9.781  10.871 -4.907 0.379  0.003  H18  JXO 18 
# 
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 
JXO C1  C2   DOUB Y N 1  
JXO C1  C3   SING Y N 2  
JXO C1  N4   SING Y N 3  
JXO C2  N5   SING Y N 4  
JXO C2  C6   SING Y N 5  
JXO C3  C7   DOUB Y N 6  
JXO N4  C8   DOUB Y N 7  
JXO N5  C9   DOUB Y N 8  
JXO C8  C9   SING Y N 9  
JXO C6  C10  DOUB Y N 10 
JXO C7  C10  SING Y N 11 
JXO C7  CL11 SING N N 12 
JXO C9  N12  SING N N 13 
JXO C3  H13  SING N N 14 
JXO C6  H14  SING N N 15 
JXO C8  H15  SING N N 16 
JXO C10 H16  SING N N 17 
JXO N12 H17  SING N N 18 
JXO N12 H18  SING N N 19 
# 
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 
JXO SMILES           ACDLabs              12.01 "Clc1ccc2nc(N)cnc2c1"                                                
JXO InChI            InChI                1.03  "InChI=1S/C8H6ClN3/c9-5-1-2-6-7(3-5)11-4-8(10)12-6/h1-4H,(H2,10,12)" 
JXO InChIKey         InChI                1.03  OBVIIEVSLRCJSF-UHFFFAOYSA-N                                          
JXO SMILES_CANONICAL CACTVS               3.385 "Nc1cnc2cc(Cl)ccc2n1"                                                
JXO SMILES           CACTVS               3.385 "Nc1cnc2cc(Cl)ccc2n1"                                                
JXO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)ncc(n2)N"                                              
JXO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)ncc(n2)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 
JXO "SYSTEMATIC NAME" ACDLabs              12.01 6-chloroquinoxalin-2-amine    
JXO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 6-chloranylquinoxalin-2-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 
JXO "Create component" 2022-02-02 RCSB 
JXO "Initial release"  2022-10-12 RCSB 
# 
