data_AMR
# 
_chem_comp.id                                    AMR 
_chem_comp.name                                  3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-CHLOROPYRAZINECARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H8 Cl N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AMILORIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-07-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        229.627 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AMR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1F5L 
_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.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 
AMR N1   N1   N  0 1 Y N N 31.112 7.669  27.683 0.680  -0.062 -0.645 N1   AMR 1  
AMR C1   C1   C  0 1 Y N N 30.502 6.741  28.432 -0.435 -0.036 0.084  C1   AMR 2  
AMR C3   C3   C  0 1 N N N 31.240 5.355  28.601 -0.358 -0.084 1.554  C3   AMR 3  
AMR N5   N5   N  0 1 N N N 32.555 5.279  28.131 0.840  -0.029 2.167  N5   AMR 4  
AMR C6   C6   C  0 1 N N N 33.251 4.177  28.080 0.908  0.048  3.544  C6   AMR 5  
AMR N7   N7   N  0 1 N N N 32.767 3.018  28.462 -0.239 -0.041 4.294  N7   AMR 6  
AMR N6   N6   N  0 1 N N N 34.470 4.240  27.630 2.060  0.205  4.131  N6   AMR 7  
AMR O1   O1   O  0 1 N N N 30.652 4.396  29.115 -1.375 -0.172 2.214  O1   AMR 8  
AMR C2   C2   C  0 1 Y N N 29.261 7.026  29.019 -1.685 0.030  -0.552 C2   AMR 9  
AMR N4   N4   N  0 1 N N N 28.573 6.086  29.814 -2.846 0.057  0.198  N4   AMR 10 
AMR N3   N3   N  0 1 Y N N 28.693 8.238  28.825 -1.749 0.078  -1.878 N3   AMR 11 
AMR C4   C4   C  0 1 Y N N 29.314 9.179  28.065 -0.634 0.052  -2.595 C4   AMR 12 
AMR N2   N2   N  0 1 N N N 28.666 10.436 27.895 -0.700 0.096  -3.977 N2   AMR 13 
AMR C5   C5   C  0 1 Y N N 30.561 8.880  27.478 0.611  -0.019 -1.957 C5   AMR 14 
AMR CL1  CL1  CL 0 0 N N N 31.432 10.016 26.487 2.067  -0.054 -2.902 CL1  AMR 15 
AMR HN5  HN5  H  0 1 N N N 33.052 6.103  27.794 1.655  -0.044 1.641  HN5  AMR 16 
AMR HN71 1HN7 H  0 0 N N N 33.311 2.156  28.422 -0.184 -0.069 5.262  HN71 AMR 17 
AMR HN72 2HN7 H  0 0 N N N 31.902 2.860  27.944 -1.104 -0.071 3.856  HN72 AMR 18 
AMR HN6  HN6  H  0 1 N N N 34.990 3.437  27.982 2.860  0.341  3.600  HN6  AMR 19 
AMR HN41 1HN4 H  0 0 N N N 27.670 6.293  30.241 -3.709 0.028  -0.241 HN41 AMR 20 
AMR HN42 2HN4 H  0 0 N N N 29.205 5.785  30.556 -2.796 0.105  1.166  HN42 AMR 21 
AMR HN21 1HN2 H  0 0 N N N 29.131 11.141 27.324 -1.562 0.146  -4.419 HN21 AMR 22 
AMR HN22 2HN2 H  0 0 N N N 28.457 10.831 28.811 0.114  0.076  -4.502 HN22 AMR 23 
# 
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 
AMR N1 C1   DOUB Y N 1  
AMR N1 C5   SING Y N 2  
AMR C1 C3   SING N N 3  
AMR C1 C2   SING Y N 4  
AMR C3 N5   SING N N 5  
AMR C3 O1   DOUB N N 6  
AMR N5 C6   SING N N 7  
AMR N5 HN5  SING N N 8  
AMR C6 N7   SING N N 9  
AMR C6 N6   DOUB N N 10 
AMR N7 HN71 SING N N 11 
AMR N7 HN72 SING N N 12 
AMR N6 HN6  SING N N 13 
AMR C2 N4   SING N N 14 
AMR C2 N3   DOUB Y N 15 
AMR N4 HN41 SING N N 16 
AMR N4 HN42 SING N N 17 
AMR N3 C4   SING Y N 18 
AMR C4 N2   SING N N 19 
AMR C4 C5   DOUB Y N 20 
AMR N2 HN21 SING N N 21 
AMR N2 HN22 SING N N 22 
AMR C5 CL1  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 
AMR SMILES           ACDLabs              10.04 Clc1nc(C(=O)NC(=[N@H])N)c(nc1N)N                                                                                
AMR InChI            InChI                1.02b InChI=1/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)/f/h10,14H,8-9,11H2/b10-6+ 
AMR InChIKey         InChI                1.02b XSDQTOBWRPYKKA-FVKSFXLODF                                                                                       
AMR SMILES_CANONICAL CACTVS               3.341 NC(=N)NC(=O)c1nc(Cl)c(N)nc1N                                                                                    
AMR SMILES           CACTVS               3.341 NC(=N)NC(=O)c1nc(Cl)c(N)nc1N                                                                                    
AMR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N                                                                                
AMR SMILES           "OpenEye OEToolkits" 1.5.0 c1(c(nc(c(n1)Cl)N)N)C(=O)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 
AMR "SYSTEMATIC NAME" ACDLabs              10.04 3,5-diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide  
AMR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3,5-diamino-N-carbamimidoyl-6-chloro-pyrazine-2-carboxamide 
# 
