data_A1H0T
# 
_chem_comp.id                                    A1H0T 
_chem_comp.name                                  "1-[4,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 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                     2023-12-18 
_chem_comp.pdbx_modified_date                    2024-11-15 
_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                        244.081 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H0T 
_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        8RHX 
_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 
A1H0T NAI  N1  N  0 1 Y N N N N N -28.811 -13.757 14.393 0.993  -1.297 -0.006 NAI  A1H0T 1  
A1H0T CAF  C1  C  0 1 Y N N N N N -30.075 -14.136 14.609 -0.237 -0.717 -0.009 CAF  A1H0T 2  
A1H0T CAE  C2  C  0 1 Y N N N N N -30.723 -15.264 14.321 -1.538 -1.227 0.022  CAE  A1H0T 3  
A1H0T CLAH CL1 CL 0 0 N N N N N N -29.849 -16.579 13.460 -1.801 -2.942 0.079  CLAH A1H0T 4  
A1H0T CAD  C3  C  0 1 Y N N N N N -32.062 -15.413 14.652 -2.611 -0.362 0.008  CAD  A1H0T 5  
A1H0T CAA  C4  C  0 1 Y N N N N N -32.726 -14.379 15.288 -2.409 1.010  -0.037 CAA  A1H0T 6  
A1H0T CLAB CL2 CL 0 0 N N N N N N -34.458 -14.562 15.720 -3.774 2.082  -0.054 CLAB A1H0T 7  
A1H0T CAG  C5  C  0 1 Y N N N N N -32.025 -13.213 15.589 -1.130 1.528  -0.068 CAG  A1H0T 8  
A1H0T CAC  C6  C  0 1 Y N N N N N -30.731 -13.131 15.244 -0.038 0.672  -0.054 CAC  A1H0T 9  
A1H0T NAK  N2  N  0 1 Y N N N N N -29.859 -12.123 15.418 1.333  0.865  -0.077 NAK  A1H0T 10 
A1H0T CAJ  C7  C  0 1 Y N N N N N -28.693 -12.521 14.904 1.916  -0.370 -0.046 CAJ  A1H0T 11 
A1H0T NAL  N3  N  0 1 N N N N N N -27.596 -11.765 14.918 3.279  -0.605 -0.054 NAL  A1H0T 12 
A1H0T CAM  C8  C  0 1 N N N N N N -26.377 -12.108 14.519 4.161  0.451  0.030  CAM  A1H0T 13 
A1H0T NAO  N4  N  0 1 N N N N N N -25.391 -11.213 14.611 3.754  1.644  0.579  NAO  A1H0T 14 
A1H0T NAN  N5  N  0 1 N N N N N N -26.132 -13.339 13.995 5.380  0.318  -0.409 NAN  A1H0T 15 
A1H0T H2   H2  H  0 1 N N N N N N -32.582 -16.329 14.415 -3.617 -0.756 0.032  H2   A1H0T 16 
A1H0T H3   H3  H  0 1 N N N N N N -32.514 -12.391 16.090 -0.979 2.596  -0.102 H3   A1H0T 17 
A1H0T H4   H4  H  0 1 N N N N N N -30.048 -11.241 15.851 1.793  1.718  -0.109 H4   A1H0T 18 
A1H0T H5   H5  H  0 1 N N N N N N -27.703 -10.835 15.268 3.614  -1.513 -0.120 H5   A1H0T 19 
A1H0T H6   H6  H  0 1 N N N N N N -25.576 -10.301 14.976 2.961  1.676  1.136  H6   A1H0T 20 
A1H0T H7   H7  H  0 1 N N N N N N -24.467 -11.455 14.315 4.261  2.454  0.409  H7   A1H0T 21 
A1H0T H8   H8  H  0 1 N N N N N N -26.957 -13.903 13.961 5.689  -0.544 -0.729 H8   A1H0T 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 
A1H0T CLAH CAE  SING N N 1  
A1H0T NAN  CAM  DOUB N N 2  
A1H0T CAE  CAF  DOUB Y N 3  
A1H0T CAE  CAD  SING Y N 4  
A1H0T NAI  CAF  SING Y N 5  
A1H0T NAI  CAJ  DOUB Y N 6  
A1H0T CAM  NAO  SING N N 7  
A1H0T CAM  NAL  SING N N 8  
A1H0T CAF  CAC  SING Y N 9  
A1H0T CAD  CAA  DOUB Y N 10 
A1H0T CAJ  NAL  SING N N 11 
A1H0T CAJ  NAK  SING Y N 12 
A1H0T CAC  NAK  SING Y N 13 
A1H0T CAC  CAG  DOUB Y N 14 
A1H0T CAA  CAG  SING Y N 15 
A1H0T CAA  CLAB SING N N 16 
A1H0T CAD  H2   SING N N 17 
A1H0T CAG  H3   SING N N 18 
A1H0T NAK  H4   SING N N 19 
A1H0T NAL  H5   SING N N 20 
A1H0T NAO  H6   SING N N 21 
A1H0T NAO  H7   SING N N 22 
A1H0T NAN  H8   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 
A1H0T InChI            InChI                1.06  "InChI=1S/C8H7Cl2N5/c9-3-1-4(10)6-5(2-3)13-8(14-6)15-7(11)12/h1-2H,(H5,11,12,13,14,15)" 
A1H0T InChIKey         InChI                1.06  OGKMGWPIDIMCSH-UHFFFAOYSA-N                                                             
A1H0T SMILES_CANONICAL CACTVS               3.385 "NC(=N)Nc1[nH]c2cc(Cl)cc(Cl)c2n1"                                                       
A1H0T SMILES           CACTVS               3.385 "NC(=N)Nc1[nH]c2cc(Cl)cc(Cl)c2n1"                                                       
A1H0T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/Nc1[nH]c2cc(cc(c2n1)Cl)Cl"                                                 
A1H0T SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(c2c1[nH]c(n2)NC(=N)N)Cl)Cl"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1H0T 
_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-[4,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H0T "Create component" 2023-12-18 PDBE 
A1H0T "Initial release"  2024-11-20 RCSB 
# 
