data_9DA
# 
_chem_comp.id                                    9DA 
_chem_comp.name                                  9-DEAZAADENINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-02-25 
_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                        134.139 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9DA 
_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        1L1Q 
_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 
9DA N1   N1   N 0 1 Y N N 8.348 32.765 41.777 -0.358 -0.000 1.976  N1   9DA 1  
9DA C2   C2   C 0 1 Y N N 8.964 33.981 41.513 -1.592 -0.000 1.506  C2   9DA 2  
9DA N3   N3   N 0 1 Y N N 8.775 34.630 40.351 -1.855 -0.000 0.218  N3   9DA 3  
9DA C4   C4   C 0 1 Y N N 7.931 33.971 39.486 -0.861 -0.000 -0.674 C4   9DA 4  
9DA C5   C5   C 0 1 Y N N 7.287 32.757 39.689 0.468  0.005  -0.218 C5   9DA 5  
9DA C6   C6   C 0 1 Y N N 7.480 32.059 40.921 0.692  -0.000 1.162  C6   9DA 6  
9DA N6   N6   N 0 1 N N N 7.009 30.972 41.314 1.981  -0.000 1.669  N6   9DA 7  
9DA N7   N7   N 0 1 Y N N 6.539 32.466 38.566 1.281  -0.000 -1.328 N7   9DA 8  
9DA C8   C8   C 0 1 Y N N 6.726 33.484 37.696 0.519  -0.000 -2.459 C8   9DA 9  
9DA C9   C9   C 0 1 Y N N 7.575 34.434 38.220 -0.786 -0.000 -2.131 C9   9DA 10 
9DA HC2  HC2  H 0 1 N N N 9.630 34.450 42.256 -2.415 -0.000 2.205  HC2  9DA 11 
9DA HN61 1HN6 H 0 0 N N N 6.544 31.117 42.210 2.741  -0.004 1.066  HN61 9DA 12 
9DA HN62 2HN6 H 0 0 N N N 6.381 30.461 40.694 2.125  -0.000 2.629  HN62 9DA 13 
9DA HN7  HN7  H 0 1 N N N 5.953 31.646 38.408 2.251  -0.000 -1.309 HN7  9DA 14 
9DA HC8  HC8  H 0 1 N N N 6.253 33.533 36.701 0.905  -0.001 -3.468 HC8  9DA 15 
9DA HC9  HC9  H 0 1 N N N 7.901 35.367 37.730 -1.620 -0.000 -2.817 HC9  9DA 16 
# 
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 
9DA N1 C2   DOUB Y N 1  
9DA N1 C6   SING Y N 2  
9DA C2 N3   SING Y N 3  
9DA C2 HC2  SING N N 4  
9DA N3 C4   DOUB Y N 5  
9DA C4 C5   SING Y N 6  
9DA C4 C9   SING Y N 7  
9DA C5 C6   DOUB Y N 8  
9DA C5 N7   SING Y N 9  
9DA C6 N6   SING N N 10 
9DA N6 HN61 SING N N 11 
9DA N6 HN62 SING N N 12 
9DA N7 C8   SING Y N 13 
9DA N7 HN7  SING N N 14 
9DA C8 C9   DOUB Y N 15 
9DA C8 HC8  SING N N 16 
9DA C9 HC9  SING N N 17 
# 
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 
9DA SMILES           ACDLabs              10.04 "n1c(c2c(nc1)ccn2)N"                                            
9DA SMILES_CANONICAL CACTVS               3.341 "Nc1ncnc2cc[nH]c12"                                             
9DA SMILES           CACTVS               3.341 "Nc1ncnc2cc[nH]c12"                                             
9DA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c[nH]c2c1ncnc2N"                                             
9DA SMILES           "OpenEye OEToolkits" 1.5.0 "c1c[nH]c2c1ncnc2N"                                             
9DA InChI            InChI                1.03  "InChI=1S/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H,(H2,7,9,10)" 
9DA InChIKey         InChI                1.03  YRVFQPBPZCRUDX-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 
9DA "SYSTEMATIC NAME" ACDLabs              10.04 "5H-pyrrolo[3,2-d]pyrimidin-4-amine" 
9DA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5H-pyrrolo[2,3-e]pyrimidin-4-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 
9DA "Create component"  2002-02-25 RCSB 
9DA "Modify descriptor" 2011-06-04 RCSB 
# 
