data_A1H0W
# 
_chem_comp.id                                    A1H0W 
_chem_comp.name                                  "1-(5-methoxy-1~{H}-benzimidazol-2-yl)guanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         O-PHOSPHONO-D-THREONINE 
_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                        205.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H0W 
_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        8RHW 
_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 
A1H0W CAO C1  C 0 1 N N N N N N 4.797  -17.781 15.788 -5.222 0.370  -0.013 CAO A1H0W 1  
A1H0W OAN O1  O 0 1 N N N N N N 4.871  -17.000 14.573 -4.224 -0.648 0.078  OAN A1H0W 2  
A1H0W CAC C2  C 0 1 Y N N N N N 5.424  -15.756 14.773 -2.926 -0.247 0.020  CAC A1H0W 3  
A1H0W CAD C3  C 0 1 Y N N N N N 6.777  -15.526 14.453 -1.913 -1.184 0.097  CAD A1H0W 4  
A1H0W CAA C4  C 0 1 Y N N N N N 4.633  -14.709 15.279 -2.625 1.104  -0.122 CAA A1H0W 5  
A1H0W CAF C5  C 0 1 Y N N N N N 5.253  -13.456 15.472 -1.312 1.523  -0.182 CAF A1H0W 6  
A1H0W CAB C6  C 0 1 Y N N N N N 6.564  -13.301 15.163 -0.285 0.596  -0.100 CAB A1H0W 7  
A1H0W NAI N1  N 0 1 Y N N N N N 7.329  -12.207 15.254 1.098  0.689  -0.127 NAI A1H0W 8  
A1H0W CAE C7  C 0 1 Y N N N N N 7.314  -14.312 14.637 -0.581 -0.771 0.038  CAE A1H0W 9  
A1H0W NAG N2  N 0 1 Y N N N N N 8.552  -13.858 14.432 0.605  -1.433 0.086  NAG A1H0W 10 
A1H0W CAH C8  C 0 1 Y N N N N N 8.524  -12.556 14.807 1.591  -0.577 -0.004 CAH A1H0W 11 
A1H0W NAJ N3  N 0 1 N N N N N N 9.540  -11.697 14.837 2.934  -0.909 0.011  NAJ A1H0W 12 
A1H0W CAK C9  C 0 1 N N N N N N 10.815 -11.999 14.554 3.889  0.085  0.039  CAK A1H0W 13 
A1H0W NAM N4  N 0 1 N N N N N N 11.776 -11.061 14.707 3.566  1.336  0.508  NAM A1H0W 14 
A1H0W NAL N5  N 0 1 N N N N N N 11.074 -13.251 14.080 5.098  -0.161 -0.380 NAL A1H0W 15 
A1H0W H1  H1  H 0 1 N N N N N N 4.349  -18.761 15.568 -6.211 -0.084 0.046  H1  A1H0W 16 
A1H0W H2  H2  H 0 1 N N N N N N 5.809  -17.924 16.194 -5.097 1.076  0.808  H2  A1H0W 17 
A1H0W H3  H3  H 0 1 N N N N N N 4.177  -17.252 16.527 -5.120 0.895  -0.963 H3  A1H0W 18 
A1H0W H4  H4  H 0 1 N N N N N N 7.382  -16.329 14.059 -2.152 -2.232 0.204  H4  A1H0W 19 
A1H0W H5  H5  H 0 1 N N N N N N 3.589  -14.858 15.511 -3.424 1.828  -0.186 H5  A1H0W 20 
A1H0W H6  H6  H 0 1 N N N N N N 4.686  -12.625 15.864 -1.085 2.573  -0.292 H6  A1H0W 21 
A1H0W H7  H7  H 0 1 N N N N N N 7.053  -11.307 15.592 1.618  1.503  -0.218 H7  A1H0W 22 
A1H0W H9  H9  H 0 1 N N N N N N 9.336  -10.751 15.091 3.204  -1.840 0.003  H9  A1H0W 23 
A1H0W H10 H10 H 0 1 N N N N N N 11.535 -10.146 15.030 2.762  1.464  1.035  H10 A1H0W 24 
A1H0W H11 H11 H 0 1 N N N N N N 12.728 -11.282 14.497 4.141  2.092  0.311  H11 A1H0W 25 
A1H0W H12 H12 H 0 1 N N N N N N 10.243 -13.802 14.003 5.346  -1.062 -0.642 H12 A1H0W 26 
# 
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 
A1H0W NAL CAK DOUB N N 1  
A1H0W NAG CAE SING Y N 2  
A1H0W NAG CAH DOUB Y N 3  
A1H0W CAD CAE DOUB Y N 4  
A1H0W CAD CAC SING Y N 5  
A1H0W CAK NAM SING N N 6  
A1H0W CAK NAJ SING N N 7  
A1H0W OAN CAC SING N N 8  
A1H0W OAN CAO SING N N 9  
A1H0W CAE CAB SING Y N 10 
A1H0W CAC CAA DOUB Y N 11 
A1H0W CAH NAJ SING N N 12 
A1H0W CAH NAI SING Y N 13 
A1H0W CAB NAI SING Y N 14 
A1H0W CAB CAF DOUB Y N 15 
A1H0W CAA CAF SING Y N 16 
A1H0W CAO H1  SING N N 17 
A1H0W CAO H2  SING N N 18 
A1H0W CAO H3  SING N N 19 
A1H0W CAD H4  SING N N 20 
A1H0W CAA H5  SING N N 21 
A1H0W CAF H6  SING N N 22 
A1H0W NAI H7  SING N N 23 
A1H0W NAJ H9  SING N N 24 
A1H0W NAM H10 SING N N 25 
A1H0W NAM H11 SING N N 26 
A1H0W NAL H12 SING N N 27 
# 
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 
A1H0W InChI            InChI                1.06  "InChI=1S/C9H11N5O/c1-15-5-2-3-6-7(4-5)13-9(12-6)14-8(10)11/h2-4H,1H3,(H5,10,11,12,13,14)" 
A1H0W InChIKey         InChI                1.06  UNAQOMVIYOSKDN-UHFFFAOYSA-N                                                                
A1H0W SMILES_CANONICAL CACTVS               3.385 "COc1ccc2[nH]c(NC(N)=N)nc2c1"                                                              
A1H0W SMILES           CACTVS               3.385 "COc1ccc2[nH]c(NC(N)=N)nc2c1"                                                              
A1H0W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/Nc1[nH]c2ccc(cc2n1)OC"                                                        
A1H0W SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)nc([nH]2)NC(=N)N"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H0W 
_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-methoxy-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 
A1H0W "Create component" 2023-12-18 PDBE 
A1H0W "Initial release"  2024-11-20 RCSB 
# 
