data_5AC
# 
_chem_comp.id                                    5AC 
_chem_comp.name                                  5-amino-1H-imidazole-4-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-31 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        126.117 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5AC 
_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        3CL8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
5AC NAA  NAA  N 0 1 N N N 17.510 10.077 -23.860 2.353  1.101  -0.001 NAA  5AC 1  
5AC CAG  CAG  C 0 1 N N N 16.769 10.426 -24.779 1.508  0.052  -0.000 CAG  5AC 2  
5AC OAC  OAC  O 0 1 N N N 15.720 11.190 -24.554 1.947  -1.084 0.001  OAC  5AC 3  
5AC CAI  CAI  C 0 1 Y N N 16.981 10.062 -26.209 0.060  0.278  -0.001 CAI  5AC 4  
5AC CAH  CAH  C 0 1 Y N N 16.263 9.123  -26.898 -0.925 -0.699 -0.001 CAH  5AC 5  
5AC NAB  NAB  N 0 1 N N N 15.294 8.350  -26.381 -0.734 -2.066 0.000  NAB  5AC 6  
5AC NAF  NAF  N 0 1 Y N N 16.704 9.043  -28.159 -2.119 -0.041 -0.001 NAF  5AC 7  
5AC CAD  CAD  C 0 1 Y N N 17.683 9.962  -28.270 -1.854 1.297  -0.001 CAD  5AC 8  
5AC NAE  NAE  N 0 1 Y N N 17.852 10.573 -27.077 -0.568 1.485  0.004  NAE  5AC 9  
5AC HNAA HNAA H 0 0 N N N 17.217 10.436 -22.974 3.312  0.952  -0.001 HNAA 5AC 10 
5AC HNAB HNAB H 0 0 N N N 18.316 9.498  -23.986 2.003  2.006  -0.006 HNAB 5AC 11 
5AC HNAC HNAC H 0 0 N N N 15.497 8.158  -25.421 0.165  -2.431 0.001  HNAC 5AC 12 
5AC HNAD HNAD H 0 0 N N N 14.417 8.826  -26.447 -1.499 -2.663 0.001  HNAD 5AC 13 
5AC HNAF HNAF H 0 0 N N N 16.374 8.426  -28.874 -2.999 -0.450 -0.001 HNAF 5AC 14 
5AC HAD  HAD  H 0 1 N N N 18.243 10.176 -29.168 -2.598 2.080  -0.002 HAD  5AC 15 
# 
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 
5AC NAA CAG  SING N N 1  
5AC CAG OAC  DOUB N N 2  
5AC CAG CAI  SING N N 3  
5AC CAI CAH  DOUB Y N 4  
5AC CAI NAE  SING Y N 5  
5AC CAH NAB  SING N N 6  
5AC CAH NAF  SING Y N 7  
5AC NAF CAD  SING Y N 8  
5AC CAD NAE  DOUB Y N 9  
5AC NAA HNAA SING N N 10 
5AC NAA HNAB SING N N 11 
5AC NAB HNAC SING N N 12 
5AC NAB HNAD SING N N 13 
5AC NAF HNAF SING N N 14 
5AC CAD HAD  SING N N 15 
# 
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 
5AC SMILES           ACDLabs              10.04 "O=C(N)c1ncnc1N"                                                
5AC SMILES_CANONICAL CACTVS               3.341 "NC(=O)c1nc[nH]c1N"                                             
5AC SMILES           CACTVS               3.341 "NC(=O)c1nc[nH]c1N"                                             
5AC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1[nH]c(c(n1)C(=O)N)N"                                         
5AC SMILES           "OpenEye OEToolkits" 1.5.0 "c1[nH]c(c(n1)C(=O)N)N"                                         
5AC InChI            InChI                1.03  "InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)" 
5AC InChIKey         InChI                1.03  DVNYTAVYBRSTGK-UHFFFAOYSA-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 
5AC "SYSTEMATIC NAME" ACDLabs              10.04 5-amino-1H-imidazole-4-carboxamide 
5AC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-amino-1H-imidazole-4-carboxamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5AC "Create component"     2008-03-31 PDBJ 
5AC "Modify aromatic_flag" 2011-06-04 RCSB 
5AC "Modify descriptor"    2011-06-04 RCSB 
#