data_PF
# 
_chem_comp.id                                    PF 
_chem_comp.name                                  PROFLAVINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C13 H12 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-23
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      PRL 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        210.254 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PF 
_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        1QVT 
_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 
PF C1   C1   C 0 1 Y N N -61.717 -45.628 3.267  2.444  1.626  0.000  C1   PF 1  
PF C2   C2   C 0 1 Y N N -61.807 -45.726 1.891  3.589  0.899  0.001  C2   PF 2  
PF C3   C3   C 0 1 Y N N -62.932 -46.269 1.315  3.565  -0.503 0.001  C3   PF 3  
PF C4   C4   C 0 1 Y N N -63.973 -46.714 2.093  2.380  -1.201 -0.004 C4   PF 4  
PF C5   C5   C 0 1 Y N N -65.923 -47.455 6.320  -2.380 -1.201 0.000  C5   PF 5  
PF C6   C6   C 0 1 Y N N -65.882 -47.382 7.691  -3.565 -0.503 0.001  C6   PF 6  
PF C7   C7   C 0 1 Y N N -64.767 -46.837 8.324  -3.589 0.899  0.000  C7   PF 7  
PF C8   C8   C 0 1 Y N N -63.696 -46.367 7.579  -2.444 1.626  0.000  C8   PF 8  
PF C9   C9   C 0 1 Y N N -62.683 -45.984 5.436  0.000  1.688  -0.001 C9   PF 9  
PF N10  N10  N 1 1 Y N N -64.927 -47.072 4.221  0.000  -1.148 0.000  N10  PF 10 
PF C11  C11  C 0 1 Y N N -63.881 -46.619 3.460  1.160  -0.498 0.000  C11  PF 11 
PF C12  C12  C 0 1 Y N N -63.733 -46.441 6.216  -1.197 0.968  0.000  C12  PF 12 
PF C13  C13  C 0 1 Y N N -62.749 -46.067 4.064  1.197  0.968  0.000  C13  PF 13 
PF C14  C14  C 0 1 Y N N -64.868 -46.991 5.590  -1.160 -0.498 0.000  C14  PF 14 
PF N15  N15  N 0 1 N N N -63.056 -46.382 -0.018 4.769  -1.204 0.002  N15  PF 15 
PF N16  N16  N 0 1 N N N -66.940 -47.848 8.389  -4.769 -1.204 0.001  N16  PF 16 
PF H1   H1   H 0 1 N N N -60.832 -45.205 3.719  2.488  2.705  0.000  H1   PF 17 
PF H2   H2   H 0 1 N N N -60.996 -45.377 1.269  4.540  1.411  0.001  H2   PF 18 
PF H4   H4   H 0 1 N N N -64.855 -47.135 1.634  2.385  -2.281 -0.008 H4   PF 19 
PF H5   H5   H 0 1 N N N -66.784 -47.877 5.823  -2.385 -2.281 0.000  H5   PF 20 
PF H7   H7   H 0 1 N N N -64.737 -46.780 9.402  -4.540 1.411  0.001  H7   PF 21 
PF H8   H8   H 0 1 N N N -62.835 -45.944 8.075  -2.488 2.705  0.000  H8   PF 22 
PF H9   H9   H 0 1 N N N -61.808 -45.561 5.907  0.000  2.768  0.000  H9   PF 23 
PF H10  H10  H 0 1 N N N -65.734 -47.462 3.778  0.000  -2.118 -0.001 H10  PF 24 
PF H151 1H15 H 0 0 N N N -64.025 -46.410 -0.262 5.611  -0.722 0.002  H151 PF 25 
PF H152 2H15 H 0 0 N N N -62.624 -45.596 -0.461 4.765  -2.174 0.007  H152 PF 26 
PF H161 1H16 H 0 0 N N N -66.682 -47.963 9.348  -5.611 -0.722 0.001  H161 PF 27 
PF H162 2H16 H 0 0 N N N -67.696 -47.197 8.323  -4.765 -2.174 0.001  H162 PF 28 
# 
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 
PF C1  C2   DOUB Y N 1  
PF C1  C13  SING Y N 2  
PF C1  H1   SING N N 3  
PF C2  C3   SING Y N 4  
PF C2  H2   SING N N 5  
PF C3  C4   DOUB Y N 6  
PF C3  N15  SING N N 7  
PF C4  C11  SING Y N 8  
PF C4  H4   SING N N 9  
PF C5  C6   DOUB Y N 10 
PF C5  C14  SING Y N 11 
PF C5  H5   SING N N 12 
PF C6  C7   SING Y N 13 
PF C6  N16  SING N N 14 
PF C7  C8   DOUB Y N 15 
PF C7  H7   SING N N 16 
PF C8  C12  SING Y N 17 
PF C8  H8   SING N N 18 
PF C9  C12  DOUB Y N 19 
PF C9  C13  SING Y N 20 
PF C9  H9   SING N N 21 
PF N10 C11  SING Y N 22 
PF N10 C14  DOUB Y N 23 
PF N10 H10  SING N N 24 
PF C11 C13  DOUB Y N 25 
PF C12 C14  SING Y N 26 
PF N15 H151 SING N N 27 
PF N15 H152 SING N N 28 
PF N16 H161 SING N N 29 
PF N16 H162 SING N N 30 
# 
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 
PF SMILES           ACDLabs              10.04 c3(ccc2cc1ccc(N)cc1[nH+]c2c3)N                                                                       
PF InChI            InChI                1.02b InChI=1/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2/p+1/fC13H12N3/h16H/q+1 
PF InChIKey         InChI                1.02b WDVSHHCDHLJJJR-LJXQPQFLCS                                                                            
PF SMILES_CANONICAL CACTVS               3.341 Nc1ccc2cc3ccc(N)cc3[nH+]c2c1                                                                         
PF SMILES           CACTVS               3.341 Nc1ccc2cc3ccc(N)cc3[nH+]c2c1                                                                         
PF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1cc3ccc(cc3[nH+]2)N)N                                                                       
PF SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc2c1cc3ccc(cc3[nH+]2)N)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 
PF "SYSTEMATIC NAME" ACDLabs              10.04 3,6-diaminoacridinium      
PF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 acridin-10-ium-3,6-diamine 
# 
