data_A1AZM
# 
_chem_comp.id                                    A1AZM 
_chem_comp.name                                  "4-carbamimidamidophenyl 4-carbamimidamidobenzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-19 
_chem_comp.pdbx_modified_date                    2024-08-02 
_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                        312.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZM 
_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        9CPG 
_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_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 
A1AZM C1  C1  C 0 1 Y N N N N N -2.739 0.463  18.937 3.735  -0.801 -1.303 C1  A1AZM 1  
A1AZM C10 C2  C 0 1 Y N N N N N -1.902 -4.523 13.570 -2.755 -1.149 0.106  C10 A1AZM 2  
A1AZM C11 C3  C 0 1 Y N N N N N -0.920 -5.345 12.995 -4.108 -0.910 0.017  C11 A1AZM 3  
A1AZM C12 C4  C 0 1 Y N N N N N 0.407  -5.311 13.468 -4.571 0.332  -0.406 C12 A1AZM 4  
A1AZM C13 C5  C 0 1 Y N N N N N 0.718  -4.455 14.539 -3.668 1.338  -0.740 C13 A1AZM 5  
A1AZM C14 C6  C 0 1 Y N N N N N -0.262 -3.629 15.111 -2.315 1.107  -0.653 C14 A1AZM 6  
A1AZM C15 C7  C 0 1 N N N N N N 1.537  -6.731 11.754 -6.789 0.077  0.470  C15 A1AZM 7  
A1AZM C2  C8  C 0 1 Y N N N N N -4.084 0.835  18.770 4.493  -0.357 -0.227 C2  A1AZM 8  
A1AZM C3  C9  C 0 1 Y N N N N N -4.813 0.267  17.707 3.900  0.403  0.773  C3  A1AZM 9  
A1AZM C4  C10 C 0 1 Y N N N N N -4.215 -0.656 16.835 2.557  0.716  0.697  C4  A1AZM 10 
A1AZM C5  C11 C 0 1 Y N N N N N -2.866 -1.028 17.008 1.801  0.273  -0.378 C5  A1AZM 11 
A1AZM C6  C12 C 0 1 Y N N N N N -2.135 -0.454 18.061 2.394  -0.482 -1.380 C6  A1AZM 12 
A1AZM C7  C13 C 0 1 N N N N N N -5.861 2.310  19.719 6.738  0.213  0.417  C7  A1AZM 13 
A1AZM C8  C14 C 0 1 N N N N N N -2.670 -2.808 15.254 -0.396 -0.390 -0.129 C8  A1AZM 14 
A1AZM C9  C15 C 0 1 Y N N N N N -1.588 -3.653 14.633 -1.846 -0.141 -0.229 C9  A1AZM 15 
A1AZM O1  O1  O 0 1 N N N N N N -2.199 -1.936 16.203 0.479  0.582  -0.452 O1  A1AZM 16 
A1AZM O2  O2  O 0 1 N N N N N N -3.839 -2.925 14.930 0.010  -1.473 0.244  O2  A1AZM 17 
A1AZM N1  N1  N 0 1 N N N N N N -4.658 1.707  19.699 5.854  -0.676 -0.150 N1  A1AZM 18 
A1AZM N2  N2  N 0 1 N N N N N N -6.447 2.764  18.602 6.330  1.396  0.782  N2  A1AZM 19 
A1AZM N3  N3  N 0 1 N N N N N N -6.407 2.617  20.902 8.053  -0.147 0.601  N3  A1AZM 20 
A1AZM N4  N4  N 0 1 N N N N N N 1.424  -6.110 12.943 -5.940 0.569  -0.496 N4  A1AZM 21 
A1AZM N5  N5  N 0 1 N N N N N N 0.876  -6.308 10.668 -8.079 0.194  0.326  N5  A1AZM 22 
A1AZM N6  N6  N 0 1 N N N N N N 2.474  -7.676 11.608 -6.276 -0.538 1.588  N6  A1AZM 23 
A1AZM H2  H1  H 0 1 N N N N N N -2.164 0.887  19.747 4.195  -1.391 -2.081 H2  A1AZM 24 
A1AZM H5  H2  H 0 1 N N N N N N -2.913 -4.558 13.192 -2.397 -2.112 0.439  H5  A1AZM 25 
A1AZM H7  H3  H 0 1 N N N N N N -1.183 -6.008 12.184 -4.810 -1.689 0.276  H7  A1AZM 26 
A1AZM H8  H4  H 0 1 N N N N N N 1.726  -4.433 14.927 -4.031 2.300  -1.069 H8  A1AZM 27 
A1AZM H6  H5  H 0 1 N N N N N N 0.002  -2.969 15.924 -1.615 1.888  -0.912 H6  A1AZM 28 
A1AZM H1  H6  H 0 1 N N N N N N -5.846 0.546  17.561 4.489  0.748  1.610  H1  A1AZM 29 
A1AZM H3  H7  H 0 1 N N N N N N -4.791 -1.083 16.028 2.095  1.304  1.477  H3  A1AZM 30 
A1AZM H4  H8  H 0 1 N N N N N N -1.097 -0.721 18.199 1.804  -0.826 -2.217 H4  A1AZM 31 
A1AZM H9  H9  H 0 1 N N N N N N -4.075 1.919  20.483 6.174  -1.523 -0.497 H9  A1AZM 32 
A1AZM H13 H10 H 0 1 N N N N N N -7.264 3.305  18.801 6.953  2.022  1.182  H13 A1AZM 33 
A1AZM H11 H11 H 0 1 N N N N N N -5.922 2.398  21.749 8.357  -1.028 0.330  H11 A1AZM 34 
A1AZM H10 H12 H 0 1 N N N N N N -7.300 3.065  20.939 8.676  0.479  1.001  H10 A1AZM 35 
A1AZM H14 H13 H 0 1 N N N N N N 2.203  -6.244 13.556 -6.296 1.081  -1.239 H14 A1AZM 36 
A1AZM H18 H14 H 0 1 N N N N N N 0.314  -5.503 10.861 -8.443 0.561  -0.495 H18 A1AZM 37 
A1AZM H16 H15 H 0 1 N N N N N N 3.073  -7.908 12.374 -5.316 -0.625 1.696  H16 A1AZM 38 
A1AZM H15 H16 H 0 1 N N N N N N 2.575  -8.149 10.733 -6.874 -0.884 2.269  H15 A1AZM 39 
# 
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 
A1AZM N5  C15 DOUB N N 1  
A1AZM N6  C15 SING N N 2  
A1AZM C15 N4  SING N N 3  
A1AZM N4  C12 SING N N 4  
A1AZM C11 C12 DOUB Y N 5  
A1AZM C11 C10 SING Y N 6  
A1AZM C12 C13 SING Y N 7  
A1AZM C10 C9  DOUB Y N 8  
A1AZM C13 C14 DOUB Y N 9  
A1AZM C9  C14 SING Y N 10 
A1AZM C9  C8  SING N N 11 
A1AZM O2  C8  DOUB N N 12 
A1AZM C8  O1  SING N N 13 
A1AZM O1  C5  SING N N 14 
A1AZM C4  C5  DOUB Y N 15 
A1AZM C4  C3  SING Y N 16 
A1AZM C5  C6  SING Y N 17 
A1AZM C3  C2  DOUB Y N 18 
A1AZM C6  C1  DOUB Y N 19 
A1AZM N2  C7  DOUB N N 20 
A1AZM C2  C1  SING Y N 21 
A1AZM C2  N1  SING N N 22 
A1AZM N1  C7  SING N N 23 
A1AZM C7  N3  SING N N 24 
A1AZM C1  H2  SING N N 25 
A1AZM C10 H5  SING N N 26 
A1AZM C11 H7  SING N N 27 
A1AZM C13 H8  SING N N 28 
A1AZM C14 H6  SING N N 29 
A1AZM C3  H1  SING N N 30 
A1AZM C4  H3  SING N N 31 
A1AZM C6  H4  SING N N 32 
A1AZM N1  H9  SING N N 33 
A1AZM N2  H13 SING N N 34 
A1AZM N3  H11 SING N N 35 
A1AZM N3  H10 SING N N 36 
A1AZM N4  H14 SING N N 37 
A1AZM N5  H18 SING N N 38 
A1AZM N6  H16 SING N N 39 
A1AZM N6  H15 SING N N 40 
# 
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 
A1AZM SMILES           ACDLabs              12.01 "O=C(Oc1ccc(cc1)NC(=N)N)c1ccc(NC(=N)N)cc1"                                                                                
A1AZM InChI            InChI                1.06  "InChI=1S/C15H16N6O2/c16-14(17)20-10-3-1-9(2-4-10)13(22)23-12-7-5-11(6-8-12)21-15(18)19/h1-8H,(H4,16,17,20)(H4,18,19,21)" 
A1AZM InChIKey         InChI                1.06  JXJBQAMLLCEHTI-UHFFFAOYSA-N                                                                                               
A1AZM SMILES_CANONICAL CACTVS               3.385 "NC(=N)Nc1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1"                                                                                
A1AZM SMILES           CACTVS               3.385 "NC(=N)Nc1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1"                                                                                
A1AZM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/Nc1ccc(cc1)C(=O)Oc2ccc(cc2)N/C(=N\[H])/N"                                                                    
A1AZM SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(=O)Oc2ccc(cc2)NC(=N)N)NC(=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 
A1AZM "SYSTEMATIC NAME" ACDLabs              12.01 "4-carbamimidamidophenyl 4-carbamimidamidobenzoate"   
A1AZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4-carbamimidamidophenyl) 4-carbamimidamidobenzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AZM "Create component" 2024-07-19 RCSB 
A1AZM "Initial release"  2024-08-07 RCSB 
# 
