data_A1IIV
# 
_chem_comp.id                                    A1IIV 
_chem_comp.name                                  "1-[(~{Z})-2-chloranyl-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H6 Cl3 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-23 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        274.534 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IIV 
_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        9G7A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1IIV C9   C1  C  0 1 N N N N N N 143.669 153.339 134.483 0.805  -0.068 0.183  C9   A1IIV 1  
A1IIV C5   C2  C  0 1 Y N N N N N 143.442 155.121 137.836 -2.855 0.609  -0.324 C5   A1IIV 2  
A1IIV C6   C3  C  0 1 Y N N N N N 143.787 156.395 137.434 -3.406 -0.604 0.053  C6   A1IIV 3  
A1IIV C2   C4  C  0 1 Y N N N N N 144.115 155.653 135.199 -1.223 -1.473 0.519  C2   A1IIV 4  
A1IIV C1   C5  C  0 1 Y N N N N N 144.125 156.675 136.130 -2.591 -1.642 0.473  C1   A1IIV 5  
A1IIV C10  C6  C  0 1 N N N N N N 144.417 152.257 134.252 1.605  -0.889 -0.503 C10  A1IIV 6  
A1IIV C12  C7  C  0 1 Y N N N N N 143.552 150.510 132.795 3.917  -1.546 -0.980 C12  A1IIV 7  
A1IIV C14  C8  C  0 1 Y N N N N N 144.529 150.978 131.027 4.961  -0.150 0.298  C14  A1IIV 8  
A1IIV C3   C9  C  0 1 Y N N N N N 143.769 154.351 135.561 -0.659 -0.255 0.136  C3   A1IIV 9  
A1IIV C4   C10 C  0 1 Y N N N N N 143.438 154.109 136.893 -1.487 0.789  -0.287 C4   A1IIV 10 
A1IIV N11  N1  N  0 1 Y N N N N N 144.363 151.573 133.007 2.987  -0.793 -0.360 N11  A1IIV 11 
A1IIV N13  N2  N  0 1 Y N N N N N 143.632 150.109 131.550 5.096  -1.148 -0.575 N13  A1IIV 12 
A1IIV N15  N3  N  0 1 Y N N N N N 145.005 151.882 131.858 3.689  0.107  0.458  N15  A1IIV 13 
A1IIV CL16 CL1 CL 0 0 N N N N N N 142.422 153.663 133.316 1.486  1.214  1.134  CL16 A1IIV 14 
A1IIV CL7  CL2 CL 0 0 N N N N N N 143.769 157.685 138.604 -5.127 -0.825 -0.002 CL7  A1IIV 15 
A1IIV CL8  CL3 CL 0 0 N N N N N N 143.020 152.510 137.418 -0.796 2.308  -0.766 CL8  A1IIV 16 
A1IIV H1   H1  H  0 1 N N N N N N 143.181 154.918 138.864 -3.496 1.414  -0.651 H1   A1IIV 17 
A1IIV H2   H2  H  0 1 N N N N N N 144.380 155.866 134.174 -0.589 -2.283 0.847  H2   A1IIV 18 
A1IIV H3   H3  H  0 1 N N N N N N 144.394 157.679 135.838 -3.028 -2.585 0.766  H3   A1IIV 19 
A1IIV H4   H4  H  0 1 N N N N N N 145.076 151.894 135.027 1.180  -1.627 -1.167 H4   A1IIV 20 
A1IIV H5   H5  H  0 1 N N N N N N 142.926 150.055 133.548 3.724  -2.341 -1.685 H5   A1IIV 21 
A1IIV H6   H6  H  0 1 N N N N N N 144.835 150.933 129.992 5.772  0.366  0.790  H6   A1IIV 22 
# 
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 
A1IIV C14  N13 SING Y N 1  
A1IIV C14  N15 DOUB Y N 2  
A1IIV N13  C12 DOUB Y N 3  
A1IIV N15  N11 SING Y N 4  
A1IIV C12  N11 SING Y N 5  
A1IIV N11  C10 SING N N 6  
A1IIV CL16 C9  SING N N 7  
A1IIV C10  C9  DOUB N Z 8  
A1IIV C9   C3  SING N N 9  
A1IIV C2   C3  DOUB Y N 10 
A1IIV C2   C1  SING Y N 11 
A1IIV C3   C4  SING Y N 12 
A1IIV C1   C6  DOUB Y N 13 
A1IIV C4   CL8 SING N N 14 
A1IIV C4   C5  DOUB Y N 15 
A1IIV C6   C5  SING Y N 16 
A1IIV C6   CL7 SING N N 17 
A1IIV C5   H1  SING N N 18 
A1IIV C2   H2  SING N N 19 
A1IIV C1   H3  SING N N 20 
A1IIV C10  H4  SING N N 21 
A1IIV C12  H5  SING N N 22 
A1IIV C14  H6  SING N N 23 
# 
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 
A1IIV InChI            InChI                1.06  "InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H/b10-4-" 
A1IIV InChIKey         InChI                1.06  XGLHZTBDUXXHOM-WMZJFQQLSA-N                                                     
A1IIV SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(/C(Cl)=C/n2cncn2)c(Cl)c1"                                              
A1IIV SMILES           CACTVS               3.385 "Clc1ccc(C(Cl)=Cn2cncn2)c(Cl)c1"                                                
A1IIV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)Cl)/C(=C/n2cncn2)/Cl"                                             
A1IIV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)Cl)C(=Cn2cncn2)Cl"                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IIV 
_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        "1-[(~{Z})-2-chloranyl-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IIV "Create component" 2024-07-23 PDBE 
A1IIV "Initial release"  2025-07-30 RCSB 
# 
