data_ANE
# 
_chem_comp.id                                    ANE 
_chem_comp.name                                  ADENINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H5 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ADE 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        135.127 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ANE 
_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        1IFS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ANE N9   N9   N 0 1 Y N N 56.979 -23.610 97.426  -0.655 -0.000 -2.079 N9   ANE 1  
ANE C8   C8   C 0 1 Y N N 56.607 -24.228 98.589  0.680  -0.000 -2.352 C8   ANE 2  
ANE N7   N7   N 0 1 Y N N 57.585 -24.435 99.411  1.360  -0.000 -1.242 N7   ANE 3  
ANE C5   C5   C 0 1 Y N N 58.675 -23.944 98.765  0.507  0.005  -0.190 C5   ANE 4  
ANE C6   C6   C 0 1 Y N N 59.998 -23.889 99.127  0.660  -0.000 1.205  C6   ANE 5  
ANE N6   N6   N 0 1 N N N 60.427 -24.375 100.294 1.919  -0.000 1.780  N6   ANE 6  
ANE N1   N1   N 0 1 Y N N 60.809 -23.323 98.231  -0.432 -0.000 1.962  N1   ANE 7  
ANE C2   C2   C 0 1 Y N N 60.313 -22.862 97.100  -1.637 -0.000 1.423  C2   ANE 8  
ANE N3   N3   N 0 1 Y N N 59.105 -22.853 96.633  -1.829 -0.000 0.121  N3   ANE 9  
ANE C4   C4   C 0 1 Y N N 58.326 -23.428 97.547  -0.796 -0.000 -0.715 C4   ANE 10 
ANE HN9  HN9  H 0 1 N N N 56.383 -23.343 96.641  -1.374 -0.000 -2.731 HN9  ANE 11 
ANE H8   H8   H 0 1 N N N 55.581 -24.540 98.848  1.110  -0.001 -3.342 H8   ANE 12 
ANE HN61 1HN6 H 0 0 N N N 61.410 -24.334 100.563 2.012  -0.001 2.745  HN61 ANE 13 
ANE HN62 2HN6 H 0 0 N N N 60.125 -25.347 100.357 2.709  -0.004 1.217  HN62 ANE 14 
ANE H2   H2   H 0 1 N N N 61.044 -22.397 96.417  -2.498 0.000  2.075  H2   ANE 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 
ANE N9 C8   SING Y N 1  
ANE N9 C4   SING Y N 2  
ANE N9 HN9  SING N N 3  
ANE C8 N7   DOUB Y N 4  
ANE C8 H8   SING N N 5  
ANE N7 C5   SING Y N 6  
ANE C5 C6   SING Y N 7  
ANE C5 C4   DOUB Y N 8  
ANE C6 N6   SING N N 9  
ANE C6 N1   DOUB Y N 10 
ANE N6 HN61 SING N N 11 
ANE N6 HN62 SING N N 12 
ANE N1 C2   SING Y N 13 
ANE C2 N3   DOUB Y N 14 
ANE C2 H2   SING N N 15 
ANE N3 C4   SING Y N 16 
# 
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 
ANE SMILES           ACDLabs              10.04 "n1c(c2ncnc2nc1)N"                                                         
ANE InChI            InChI                1.02b "InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)/f/h9H,6H2" 
ANE InChIKey         InChI                1.02b GFFGJBXGBJISGV-KYDDBTJZCX                                                  
ANE SMILES_CANONICAL CACTVS               3.341 "Nc1ncnc2[nH]cnc12"                                                        
ANE SMILES           CACTVS               3.341 "Nc1ncnc2[nH]cnc12"                                                        
ANE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)c(ncn2)N"                                                    
ANE SMILES           "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)c(ncn2)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 
ANE "SYSTEMATIC NAME" ACDLabs              10.04 9H-purin-6-amine 
ANE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9H-purin-6-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 
ANE "Create component" 1999-07-08 EBI 
# 
