data_PRF
# 
_chem_comp.id                                    PRF 
_chem_comp.name                                  7-DEAZA-7-AMINOMETHYL-GUANINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-02-14 
_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                        179.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PRF 
_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        1EFZ 
_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 
PRF N1   N1   N 0 1 N N N 17.038 17.322 23.825 1.131  0.003  -1.926 N1   PRF 1  
PRF C2   C2   C 0 1 N N N 15.705 16.973 23.651 -0.113 0.005  -2.482 C2   PRF 2  
PRF N3   N3   N 0 1 N N N 15.222 16.783 22.459 -1.204 0.000  -1.751 N3   PRF 3  
PRF C4   C4   C 0 1 Y N N 16.068 16.940 21.273 -1.143 -0.005 -0.411 C4   PRF 4  
PRF C5   C5   C 0 1 Y N N 17.352 17.283 21.400 0.110  -0.001 0.214  C5   PRF 5  
PRF C6   C6   C 0 1 N N N 17.897 17.489 22.765 1.276  -0.002 -0.582 C6   PRF 6  
PRF O6   O6   O 0 1 N N N 19.064 17.796 22.887 2.383  -0.003 -0.071 O6   PRF 7  
PRF C7   C7   C 0 1 Y N N 17.829 17.333 20.009 -0.149 -0.012 1.653  C7   PRF 8  
PRF C10  C10  C 0 1 N N N 19.202 17.662 19.513 0.881  -0.016 2.753  C10  PRF 9  
PRF N11  N11  N 0 1 N N N 19.497 17.720 18.057 0.204  -0.021 4.057  N11  PRF 10 
PRF C8   C8   C 0 1 Y N N 16.788 17.024 19.253 -1.483 -0.014 1.805  C8   PRF 11 
PRF N9   N9   N 0 1 Y N N 15.770 16.798 20.015 -2.087 -0.009 0.572  N9   PRF 12 
PRF N2   N2   N 0 1 N N N 14.972 16.846 24.706 -0.230 0.011  -3.849 N2   PRF 13 
PRF H91  1H9  H 0 1 N N N 17.400 17.461 24.768 1.915  0.007  -2.497 H91  PRF 14 
PRF H101 1H10 H 0 0 N N N 19.511 18.632 19.967 1.503  0.874  2.670  H101 PRF 15 
PRF H102 2H10 H 0 0 N N N 19.919 16.950 19.983 1.505  -0.905 2.664  H102 PRF 16 
PRF H111 1H11 H 0 0 N N N 20.432 17.944 17.718 0.929  -0.023 4.760  H111 PRF 17 
PRF H112 2H11 H 0 0 N N N 18.840 18.371 17.626 -0.275 0.862  4.139  H112 PRF 18 
PRF H81  1H8  H 0 1 N N N 16.771 16.963 18.151 -2.002 -0.018 2.752  H81  PRF 19 
PRF HN91 1HN9 H 0 0 N N N 14.846 16.539 19.667 -3.046 -0.009 0.423  HN91 PRF 20 
PRF HN21 1HN2 H 0 0 N N N 13.993 16.589 24.578 -1.108 0.012  -4.261 HN21 PRF 21 
PRF HN22 2HN2 H 0 0 N N N 15.024 17.703 25.256 0.565  0.014  -4.404 HN22 PRF 22 
# 
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 
PRF N1  C2   SING N N 1  
PRF N1  C6   SING N N 2  
PRF N1  H91  SING N N 3  
PRF C2  N3   DOUB N N 4  
PRF C2  N2   SING N N 5  
PRF N3  C4   SING N N 6  
PRF C4  C5   DOUB Y N 7  
PRF C4  N9   SING Y N 8  
PRF C5  C6   SING N N 9  
PRF C5  C7   SING Y N 10 
PRF C6  O6   DOUB N N 11 
PRF C7  C10  SING N N 12 
PRF C7  C8   DOUB Y N 13 
PRF C10 N11  SING N N 14 
PRF C10 H101 SING N N 15 
PRF C10 H102 SING N N 16 
PRF N11 H111 SING N N 17 
PRF N11 H112 SING N N 18 
PRF C8  N9   SING Y N 19 
PRF C8  H81  SING N N 20 
PRF N9  HN91 SING N N 21 
PRF N2  HN21 SING N N 22 
PRF N2  HN22 SING N N 23 
# 
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 
PRF SMILES           ACDLabs              10.04 O=C1c2c(cnc2N=C(N1)N)CN                                                                       
PRF InChI            InChI                1.02b InChI=1/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)/f/h10,12H,9H2 
PRF InChIKey         InChI                1.02b MEYMBLGOKYDGLZ-NKUVXRGSCK                                                                     
PRF SMILES_CANONICAL CACTVS               3.341 NCc1c[nH]c2N=C(N)NC(=O)c12                                                                    
PRF SMILES           CACTVS               3.341 NCc1c[nH]c2N=C(N)NC(=O)c12                                                                    
PRF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(c2c([nH]1)N=C(NC2=O)N)CN                                                                  
PRF SMILES           "OpenEye OEToolkits" 1.5.0 c1c(c2c([nH]1)N=C(NC2=O)N)CN                                                                  
# 
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 
PRF "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-5-(aminomethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one 
PRF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one     
# 
