data_IYJ
# 
_chem_comp.id                                    IYJ 
_chem_comp.name                                  "(6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 Cl2 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-04 
_chem_comp.pdbx_modified_date                    2023-11-17 
_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                        256.091 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IYJ 
_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        8THH 
_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 
IYJ C10  C1  C  0 1 Y N N N N N 133.937 129.957 132.703 1.320  0.204  0.022  C10  IYJ 1  
IYJ C13  C2  C  0 1 Y N N N N N 132.922 129.071 133.021 2.641  -0.201 0.079  C13  IYJ 2  
IYJ C15  C3  C  0 1 Y N N N N N 133.220 127.768 133.374 2.952  -1.511 0.396  C15  IYJ 3  
IYJ C08  C4  C  0 1 Y N N N N N 135.259 129.539 132.743 0.302  -0.712 0.286  C08  IYJ 4  
IYJ C09  C5  C  0 1 Y N N N N N 136.399 130.495 132.394 -1.116 -0.285 0.227  C09  IYJ 5  
IYJ C11  C6  C  0 1 Y N N N N N 135.556 128.233 133.093 0.623  -2.030 0.605  C11  IYJ 6  
IYJ C12  C7  C  0 1 Y N N N N N 136.928 131.307 133.384 -2.047 -1.004 -0.548 C12  IYJ 7  
IYJ C14  C8  C  0 1 Y N N N N N 134.538 127.349 133.408 1.945  -2.423 0.658  C14  IYJ 8  
IYJ C16  C9  C  0 1 Y N N N N N 138.270 132.072 131.895 -3.655 0.487  0.128  C16  IYJ 9  
IYJ N03  N1  N  0 1 Y N N N N N 136.837 130.496 131.145 -1.530 0.777  0.908  N03  IYJ 10 
IYJ N04  N2  N  0 1 Y N N N N N 137.914 132.145 133.140 -3.309 -0.586 -0.572 N04  IYJ 11 
IYJ N05  N3  N  0 1 N N N N N N 136.384 131.233 134.727 -1.658 -2.119 -1.268 N05  IYJ 12 
IYJ N06  N4  N  0 1 Y N N N N N 137.861 131.359 130.864 -2.761 1.146  0.856  N06  IYJ 13 
IYJ N07  N5  N  0 1 N N N N N N 139.334 132.884 131.339 -4.968 0.923  0.104  N07  IYJ 14 
IYJ CL01 CL1 CL 0 0 N N N N N N 133.535 131.635 132.254 0.930  1.850  -0.369 CL01 IYJ 15 
IYJ CL02 CL2 CL 0 0 N N N N N N 131.224 129.613 132.972 3.911  0.937  -0.250 CL02 IYJ 16 
IYJ H1   H1  H  0 1 N N N N N N 132.426 127.079 133.622 3.985  -1.824 0.439  H1   IYJ 17 
IYJ H2   H2  H  0 1 N N N N N N 136.584 127.903 133.120 -0.161 -2.744 0.811  H2   IYJ 18 
IYJ H3   H3  H  0 1 N N N N N N 134.773 126.331 133.681 2.194  -3.444 0.905  H3   IYJ 19 
IYJ H4   H4  H  0 1 N N N N N N 136.870 131.875 135.320 -0.747 -2.447 -1.199 H4   IYJ 20 
IYJ H5   H5  H  0 1 N N N N N N 135.412 131.468 134.706 -2.295 -2.573 -1.842 H5   IYJ 21 
IYJ H6   H6  H  0 1 N N N N N N 139.443 132.672 130.368 -5.628 0.445  -0.423 H6   IYJ 22 
IYJ H7   H7  H  0 1 N N N N N N 139.105 133.852 131.446 -5.229 1.706  0.613  H7   IYJ 23 
# 
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 
IYJ N06  N03 DOUB Y N 1  
IYJ N06  C16 SING Y N 2  
IYJ N03  C09 SING Y N 3  
IYJ N07  C16 SING N N 4  
IYJ C16  N04 DOUB Y N 5  
IYJ CL01 C10 SING N N 6  
IYJ C09  C08 SING N N 7  
IYJ C09  C12 DOUB Y N 8  
IYJ C10  C08 DOUB Y N 9  
IYJ C10  C13 SING Y N 10 
IYJ C08  C11 SING Y N 11 
IYJ CL02 C13 SING N N 12 
IYJ C13  C15 DOUB Y N 13 
IYJ C11  C14 DOUB Y N 14 
IYJ N04  C12 SING Y N 15 
IYJ C15  C14 SING Y N 16 
IYJ C12  N05 SING N N 17 
IYJ C15  H1  SING N N 18 
IYJ C11  H2  SING N N 19 
IYJ C14  H3  SING N N 20 
IYJ N05  H4  SING N N 21 
IYJ N05  H5  SING N N 22 
IYJ N07  H6  SING N N 23 
IYJ N07  H7  SING N N 24 
# 
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 
IYJ SMILES           ACDLabs              12.01 "Clc1cccc(c1Cl)c1nnc(N)nc1N"                                                            
IYJ InChI            InChI                1.06  "InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)" 
IYJ InChIKey         InChI                1.06  PYZRQGJRPPTADH-UHFFFAOYSA-N                                                             
IYJ SMILES_CANONICAL CACTVS               3.385 "Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl"                                                          
IYJ SMILES           CACTVS               3.385 "Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl"                                                          
IYJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N"                                                      
IYJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)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 
IYJ "SYSTEMATIC NAME" ACDLabs              12.01 "(6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine"  
IYJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[2,3-bis(chloranyl)phenyl]-1,2,4-triazine-3,5-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IYJ "Create component" 2023-08-04 RCSB 
IYJ "Initial release"  2023-11-22 RCSB 
# 
