data_A1H0V
# 
_chem_comp.id                                    A1H0V 
_chem_comp.name                                  "1-[5,6-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                     A1H0V 
_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        8RHY 
_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 
A1H0V NAG  N1  N  0 1 Y N N N N N 22.732 -12.673 10.065 1.652  -0.614 -0.001 NAG  A1H0V 1  
A1H0V CAE  C1  C  0 1 Y N N N N N 21.969 -13.710 10.451 0.282  -0.407 -0.001 CAE  A1H0V 2  
A1H0V CAD  C2  C  0 1 Y N N N N N 21.129 -13.826 11.525 -0.817 -1.251 -0.001 CAD  A1H0V 3  
A1H0V CAC  C3  C  0 1 Y N N N N N 20.403 -14.997 11.775 -2.092 -0.720 -0.001 CAC  A1H0V 4  
A1H0V CLAN CL1 CL 0 0 N N N N N N 19.253 -15.061 13.317 -3.468 -1.779 0.000  CLAN A1H0V 5  
A1H0V CAB  C4  C  0 1 Y N N N N N 20.583 -16.066 10.877 -2.280 0.656  -0.000 CAB  A1H0V 6  
A1H0V CLAO CL2 CL 0 0 N N N N N N 19.662 -17.648 11.123 -3.889 1.306  0.001  CLAO A1H0V 7  
A1H0V CAA  C5  C  0 1 Y N N N N N 21.449 -15.899 9.774  -1.197 1.509  -0.000 CAA  A1H0V 8  
A1H0V CAF  C6  C  0 1 Y N N N N N 22.130 -14.738 9.570  0.098  0.986  -0.001 CAF  A1H0V 9  
A1H0V NAI  N2  N  0 1 Y N N N N N 23.022 -14.333 8.610  1.334  1.553  -0.001 NAI  A1H0V 10 
A1H0V CAH  C7  C  0 1 Y N N N N N 23.353 -13.047 8.917  2.247  0.615  -0.001 CAH  A1H0V 11 
A1H0V NAJ  N3  N  0 1 N N N N N N 24.233 -12.264 8.263  3.612  0.837  -0.000 NAJ  A1H0V 12 
A1H0V CAK  C8  C  0 1 N N N N N N 25.024 -12.659 7.242  4.484  -0.231 0.001  CAK  A1H0V 13 
A1H0V NAM  N4  N  0 1 N N N N N N 26.027 -11.847 6.788  4.021  -1.449 0.000  NAM  A1H0V 14 
A1H0V NAL  N5  N  0 1 N N N N N N 24.863 -13.915 6.737  5.841  -0.011 0.001  NAL  A1H0V 15 
A1H0V H1   H1  H  0 1 N N N N N N 22.825 -11.794 10.534 2.104  -1.472 0.002  H1   A1H0V 16 
A1H0V H2   H2  H  0 1 N N N N N N 21.023 -12.990 12.200 -0.677 -2.322 -0.001 H2   A1H0V 17 
A1H0V H3   H3  H  0 1 N N N N N N 21.574 -16.713 9.075  -1.350 2.578  -0.000 H3   A1H0V 18 
A1H0V H5   H5  H  0 1 N N N N N N 24.307 -11.311 8.558  3.957  1.743  0.000  H5   A1H0V 19 
A1H0V H6   H6  H  0 1 N N N N N N 26.578 -12.291 6.082  4.635  -2.201 0.001  H6   A1H0V 20 
A1H0V H7   H7  H  0 1 N N N N N N 25.482 -14.252 6.027  6.185  0.896  0.002  H7   A1H0V 21 
A1H0V H8   H8  H  0 1 N N N N N N 24.126 -14.500 7.076  6.454  -0.763 0.002  H8   A1H0V 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 
A1H0V NAG CAE  SING Y N 1  
A1H0V NAG CAH  SING Y N 2  
A1H0V CAE CAD  DOUB Y N 3  
A1H0V CAE CAF  SING Y N 4  
A1H0V CAD CAC  SING Y N 5  
A1H0V CAC CAB  DOUB Y N 6  
A1H0V CAB CLAO SING N N 7  
A1H0V CAB CAA  SING Y N 8  
A1H0V CAA CAF  DOUB Y N 9  
A1H0V CAF NAI  SING Y N 10 
A1H0V NAI CAH  DOUB Y N 11 
A1H0V CAH NAJ  SING N N 12 
A1H0V NAJ CAK  SING N N 13 
A1H0V CAK NAM  DOUB N N 14 
A1H0V CAK NAL  SING N N 15 
A1H0V CAC CLAN SING N N 16 
A1H0V NAG H1   SING N N 17 
A1H0V CAD H2   SING N N 18 
A1H0V CAA H3   SING N N 19 
A1H0V NAJ H5   SING N N 20 
A1H0V NAM H6   SING N N 21 
A1H0V NAL H7   SING N N 22 
A1H0V NAL 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 
A1H0V InChI            InChI                1.06  "InChI=1S/C8H7Cl2N5/c9-3-1-5-6(2-4(3)10)14-8(13-5)15-7(11)12/h1-2H,(H5,11,12,13,14,15)" 
A1H0V InChIKey         InChI                1.06  XEBPUCFKEPJQFT-UHFFFAOYSA-N                                                             
A1H0V SMILES_CANONICAL CACTVS               3.385 "NC(=N)Nc1[nH]c2cc(Cl)c(Cl)cc2n1"                                                       
A1H0V SMILES           CACTVS               3.385 "NC(=N)Nc1[nH]c2cc(Cl)c(Cl)cc2n1"                                                       
A1H0V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\Nc1[nH]c2cc(c(cc2n1)Cl)Cl"                                                 
A1H0V SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2c(cc(c1Cl)Cl)nc([nH]2)NC(=N)N"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1H0V 
_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-[5,6-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 
A1H0V "Create component" 2023-12-18 PDBE 
A1H0V "Initial release"  2024-11-20 RCSB 
# 
