data_9DG
# 
_chem_comp.id                                    9DG 
_chem_comp.name                                  9-DEAZAGUANINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 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                     2000-01-11 
_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                         ? 
_chem_comp.formula_weight                        150.138 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9DG 
_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        1FSG 
_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 
9DG C9   C9   C 0 1 Y N N 20.143 35.036 28.674 1.612  -0.000 -1.776 C9   9DG 1  
9DG C8   C8   C 0 1 Y N N 18.785 35.129 28.712 0.672  -0.000 -2.743 C8   9DG 2  
9DG N7   N7   N 0 1 Y N N 18.233 34.541 27.625 -0.564 0.000  -2.175 N7   9DG 3  
9DG C5   C5   C 0 1 Y N N 19.271 34.050 26.852 -0.421 0.000  -0.804 C5   9DG 4  
9DG C6   C6   C 0 1 N N N 19.257 33.297 25.650 -1.327 0.001  0.273  C6   9DG 5  
9DG O6   O6   O 0 1 N N N 18.258 32.905 24.977 -2.531 0.001  0.075  O6   9DG 6  
9DG N1   N1   N 0 1 N N N 20.521 32.979 25.196 -0.833 -0.004 1.530  N1   9DG 7  
9DG C2   C2   C 0 1 N N N 21.642 33.315 25.881 0.513  0.000  1.743  C2   9DG 8  
9DG N2   N2   N 0 1 N N N 22.793 32.862 25.265 0.985  0.001  3.033  N2   9DG 9  
9DG N3   N3   N 0 1 N N N 21.718 34.030 26.949 1.371  0.000  0.751  N3   9DG 10 
9DG C4   C4   C 0 1 Y N N 20.479 34.384 27.434 0.950  -0.000 -0.529 C4   9DG 11 
9DG H9   H9   H 0 1 N N N 20.816 35.404 29.466 2.681  -0.000 -1.928 H9   9DG 12 
9DG H8   H8   H 0 1 N N N 18.208 35.616 29.516 0.871  0.000  -3.805 H8   9DG 13 
9DG HN7  HN7  H 0 1 N N N 17.234 34.480 27.427 -1.406 0.000  -2.656 HN7  9DG 14 
9DG HN1  HN1  H 0 1 N N N 20.631 32.474 24.316 -1.441 -0.004 2.286  HN1  9DG 15 
9DG HN21 1HN2 H 0 0 N N N 23.636 33.114 25.780 1.941  0.000  3.200  HN21 9DG 16 
9DG HN22 2HN2 H 0 0 N N N 22.843 33.183 24.298 0.363  0.005  3.777  HN22 9DG 17 
# 
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 
9DG C9 C8   DOUB Y N 1  
9DG C9 C4   SING Y N 2  
9DG C9 H9   SING N N 3  
9DG C8 N7   SING Y N 4  
9DG C8 H8   SING N N 5  
9DG N7 C5   SING Y N 6  
9DG N7 HN7  SING N N 7  
9DG C5 C6   SING N N 8  
9DG C5 C4   DOUB Y N 9  
9DG C6 O6   DOUB N N 10 
9DG C6 N1   SING N N 11 
9DG N1 C2   SING N N 12 
9DG N1 HN1  SING N N 13 
9DG C2 N2   SING N N 14 
9DG C2 N3   DOUB N N 15 
9DG N2 HN21 SING N N 16 
9DG N2 HN22 SING N N 17 
9DG N3 C4   SING N N 18 
# 
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 
9DG SMILES           ACDLabs              10.04 O=C1c2c(N=C(N1)N)ccn2                                                          
9DG InChI            InChI                1.02b InChI=1/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)/f/h10H,7H2 
9DG InChIKey         InChI                1.02b FFYPRJYSJODFFD-HYFQGNCWCK                                                      
9DG SMILES_CANONICAL CACTVS               3.341 NC1=Nc2cc[nH]c2C(=O)N1                                                         
9DG SMILES           CACTVS               3.341 NC1=Nc2cc[nH]c2C(=O)N1                                                         
9DG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c[nH]c2c1N=C(NC2=O)N                                                         
9DG SMILES           "OpenEye OEToolkits" 1.5.0 c1c[nH]c2c1N=C(NC2=O)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 
9DG "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one 
9DG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-3,5-dihydropyrrolo[2,3-e]pyrimidin-4-one     
# 
