data_2AI
# 
_chem_comp.id                                    2AI 
_chem_comp.name                                  1H-imidazol-2-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H5 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-07 
_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                        83.092 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2AI 
_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        2RJU 
_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 
2AI CG   CG   C 0 1 Y N N 1.054  -28.437 -40.491 -1.437 0.632  0.000  CG   2AI 1  
2AI CD2  CD2  C 0 1 Y N N 0.650  -27.689 -39.447 -1.393 -0.711 0.000  CD2  2AI 2  
2AI NE2  NE2  N 0 1 Y N N -0.723 -27.676 -39.532 -0.104 -1.091 -0.000 NE2  2AI 3  
2AI CE1  CE1  C 0 1 Y N N -1.142 -28.352 -40.582 0.663  -0.027 -0.000 CE1  2AI 4  
2AI ND1  ND1  N 0 1 Y N N -0.070 -28.847 -41.179 -0.134 1.076  0.000  ND1  2AI 5  
2AI NT   NT   N 0 1 N N N -2.495 -28.570 -40.911 2.048  -0.025 0.000  NT   2AI 6  
2AI HG   HG   H 0 1 N N N 2.077  -28.674 -40.745 -2.325 1.246  -0.003 HG   2AI 7  
2AI HD2  HD2  H 0 1 N N N 1.268  -27.205 -38.705 -2.247 -1.372 0.000  HD2  2AI 8  
2AI HND1 HND1 H 0 0 N N N -0.074 -29.424 -41.996 0.161  2.000  0.000  HND1 2AI 9  
2AI HNT  HNT  H 0 1 N N N -3.038 -28.622 -40.073 2.533  -0.865 0.000  HNT  2AI 10 
2AI HNTA HNTA H 0 0 N N N -2.826 -27.815 -41.477 2.532  0.815  0.000  HNTA 2AI 11 
# 
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 
2AI CG  CD2  DOUB Y N 1  
2AI CG  ND1  SING Y N 2  
2AI CD2 NE2  SING Y N 3  
2AI NE2 CE1  DOUB Y N 4  
2AI CE1 ND1  SING Y N 5  
2AI CE1 NT   SING N N 6  
2AI CG  HG   SING N N 7  
2AI CD2 HD2  SING N N 8  
2AI ND1 HND1 SING N N 9  
2AI NT  HNT  SING N N 10 
2AI NT  HNTA SING N N 11 
# 
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 
2AI SMILES           ACDLabs              10.04 n1ccnc1N                                          
2AI SMILES_CANONICAL CACTVS               3.341 "Nc1[nH]ccn1"                                     
2AI SMILES           CACTVS               3.341 "Nc1[nH]ccn1"                                     
2AI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cnc([nH]1)N"                                   
2AI SMILES           "OpenEye OEToolkits" 1.5.0 "c1cnc([nH]1)N"                                   
2AI InChI            InChI                1.03  "InChI=1S/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6)" 
2AI InChIKey         InChI                1.03  DEPDDPLQZYCHOH-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 
2AI "SYSTEMATIC NAME" ACDLabs              10.04 1H-imidazol-2-amine 
2AI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1H-imidazol-2-amine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2AI "Create component"     2007-11-07 RCSB 
2AI "Modify aromatic_flag" 2011-06-04 RCSB 
2AI "Modify descriptor"    2011-06-04 RCSB 
# 
