data_ADE
# 
_chem_comp.id                                    ADE 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ANE 
_chem_comp.formula_weight                        135.127 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ADE 
_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        1QD2 
_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 
ADE N9   N9   N 0 1 Y N N 14.713 -5.227 39.841 -0.655 -0.000 -2.079 N9   ADE 1  
ADE C8   C8   C 0 1 Y N N 15.960 -5.011 40.403 0.680  -0.000 -2.352 C8   ADE 2  
ADE N7   N7   N 0 1 Y N N 16.323 -3.740 40.420 1.360  -0.000 -1.242 N7   ADE 3  
ADE C5   C5   C 0 1 Y N N 15.266 -3.105 39.803 0.507  0.005  -0.190 C5   ADE 4  
ADE C6   C6   C 0 1 Y N N 15.126 -1.736 39.565 0.660  -0.000 1.205  C6   ADE 5  
ADE N6   N6   N 0 1 N N N 16.061 -0.802 39.828 1.919  -0.000 1.780  N6   ADE 6  
ADE N1   N1   N 0 1 Y N N 13.953 -1.315 39.047 -0.432 -0.000 1.962  N1   ADE 7  
ADE C2   C2   C 0 1 Y N N 12.997 -2.215 38.791 -1.637 -0.000 1.423  C2   ADE 8  
ADE N3   N3   N 0 1 Y N N 13.096 -3.534 38.955 -1.829 -0.000 0.121  N3   ADE 9  
ADE C4   C4   C 0 1 Y N N 14.252 -3.990 39.478 -0.796 -0.000 -0.715 C4   ADE 10 
ADE HN9  HN9  H 0 1 N N N 14.231 -6.117 39.719 -1.374 -0.000 -2.731 HN9  ADE 11 
ADE H8   H8   H 0 1 N N N 16.618 -5.797 40.809 1.110  -0.001 -3.342 H8   ADE 12 
ADE HN61 1HN6 H 0 0 N N N 15.958 0.197  39.654 2.012  -0.001 2.745  HN61 ADE 13 
ADE HN62 2HN6 H 0 0 N N N 16.911 -1.096 39.348 2.709  -0.004 1.217  HN62 ADE 14 
ADE H2   H2   H 0 1 N N N 12.035 -1.833 38.408 -2.498 0.000  2.075  H2   ADE 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 
ADE N9 C8   SING Y N 1  
ADE N9 C4   SING Y N 2  
ADE N9 HN9  SING N N 3  
ADE C8 N7   DOUB Y N 4  
ADE C8 H8   SING N N 5  
ADE N7 C5   SING Y N 6  
ADE C5 C6   SING Y N 7  
ADE C5 C4   DOUB Y N 8  
ADE C6 N6   SING N N 9  
ADE C6 N1   DOUB Y N 10 
ADE N6 HN61 SING N N 11 
ADE N6 HN62 SING N N 12 
ADE N1 C2   SING Y N 13 
ADE C2 N3   DOUB Y N 14 
ADE C2 H2   SING N N 15 
ADE 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 
ADE SMILES           ACDLabs              10.04 n1c(c2ncnc2nc1)N                                                         
ADE 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 
ADE InChIKey         InChI                1.02b GFFGJBXGBJISGV-KYDDBTJZCX                                                
ADE SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2[nH]cnc12                                                        
ADE SMILES           CACTVS               3.341 Nc1ncnc2[nH]cnc12                                                        
ADE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1[nH]c2c(n1)c(ncn2)N                                                    
ADE 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 
ADE "SYSTEMATIC NAME" ACDLabs              10.04 9H-purin-6-amine 
ADE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9H-purin-6-amine 
# 
