data_PXF
# 
_chem_comp.id                                    PXF 
_chem_comp.name                                  2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8-FLUORO-3-OXOPHENOXAZINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C16 H11 F N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         8-FLOURO-PHENOXAZINE 
_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                         ? 
_chem_comp.formula_weight                        314.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PXF 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
PXF C1   C1   C 0 1 Y N N 3.002 23.495 10.495 -1.389 0.000  -2.183 C1   PXF 1  
PXF C    C    C 0 1 N N N 2.944 22.089 10.322 -2.839 0.000  -2.000 C    PXF 2  
PXF O    O    O 0 1 N N N 1.876 21.509 10.513 -3.310 -0.000 -0.881 O    PXF 3  
PXF C2   C2   C 0 1 Y N N 2.766 24.430 9.440  -0.836 0.000  -3.459 C2   PXF 4  
PXF N2   N2   N 0 1 N N N 2.473 24.053 8.191  -1.653 0.001  -4.563 N2   PXF 5  
PXF C3   C3   C 0 1 Y N N 2.837 25.824 9.701  0.627  0.000  -3.624 C3   PXF 6  
PXF O3   O3   O 0 1 N N N 2.630 26.620 8.777  1.107  0.000  -4.748 O3   PXF 7  
PXF C4   C4   C 0 1 Y N N 3.135 26.305 11.003 1.476  -0.000 -2.513 C4   PXF 8  
PXF O5   O5   O 0 1 Y N N 3.645 25.801 13.305 1.788  -0.002 -0.164 O5   PXF 9  
PXF C6   C6   C 0 1 Y N N 4.157 25.345 15.621 2.096  0.000  2.192  C6   PXF 10 
PXF C7   C7   C 0 1 Y N N 4.376 24.384 16.631 1.580  0.000  3.467  C7   PXF 11 
PXF C8   C8   C 0 1 Y N N 4.302 23.003 16.344 0.209  -0.000 3.694  C8   PXF 12 
PXF F8   F8   F 0 1 N N N 4.528 22.137 17.350 -0.264 0.000  4.960  F8   PXF 13 
PXF C9   C9   C 0 1 Y N N 4.000 22.559 15.030 -0.679 -0.000 2.619  C9   PXF 14 
PXF "C'" C*   C 0 1 N N N 3.913 21.188 14.694 -2.127 -0.000 2.847  "C'" PXF 15 
PXF "O'" O*   O 0 1 N N N 4.929 20.615 14.285 -2.563 0.000  3.979  "O'" PXF 16 
PXF N10  N10  N 0 1 Y N N 3.508 23.148 12.784 -0.968 -0.000 0.207  N10  PXF 17 
PXF C11  C11  C 0 1 Y N N 3.295 23.987 11.790 -0.487 -0.000 -1.020 C11  PXF 18 
PXF C12  C12  C 0 1 Y N N 3.363 25.385 12.046 0.966  -0.001 -1.234 C12  PXF 19 
PXF C13  C13  C 0 1 Y N N 3.863 24.918 14.308 1.258  0.004  1.078  C13  PXF 20 
PXF C14  C14  C 0 1 Y N N 3.785 23.527 14.016 -0.139 -0.000 1.257  C14  PXF 21 
PXF C15  C15  C 0 1 N N N 3.207 27.801 11.285 2.969  -0.000 -2.718 C15  PXF 22 
PXF C16  C16  C 0 1 N N N 4.241 26.825 15.962 3.590  0.001  1.995  C16  PXF 23 
PXF H    H    H 0 1 N N N 3.766 21.416 10.025 -3.492 0.000  -2.860 H    PXF 24 
PXF HN21 1HN2 H 0 0 N N N 2.314 24.760 7.480  -1.266 0.001  -5.453 HN21 PXF 25 
PXF HN22 2HN2 H 0 0 N N N 2.403 23.077 7.942  -2.617 0.001  -4.453 HN22 PXF 26 
PXF H7   H7   H 0 1 N N N 4.607 24.716 17.656 2.256  0.000  4.310  H7   PXF 27 
PXF "H'" H*   H 0 1 N N N 3.020 20.542 14.753 -2.806 -0.000 2.007  "H'" PXF 28 
PXF H151 1H15 H 0 0 N N N 3.441 28.178 12.307 3.189  -0.000 -3.785 H151 PXF 29 
PXF H152 2H15 H 0 0 N N N 3.934 28.254 10.572 3.399  0.888  -2.257 H152 PXF 30 
PXF H153 3H15 H 0 0 N N N 2.247 28.263 10.955 3.398  -0.891 -2.259 H153 PXF 31 
PXF H161 1H16 H 0 0 N N N 4.068 27.584 15.164 3.951  -1.026 1.949  H161 PXF 32 
PXF H162 2H16 H 0 0 N N N 3.546 27.034 16.808 3.834  0.514  1.065  H162 PXF 33 
PXF H163 3H16 H 0 0 N N N 5.231 27.025 16.434 4.065  0.515  2.830  H163 PXF 34 
# 
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 
PXF C1   C    SING N N 1  
PXF C1   C2   DOUB Y N 2  
PXF C1   C11  SING Y N 3  
PXF C    O    DOUB N N 4  
PXF C    H    SING N N 5  
PXF C2   N2   SING N N 6  
PXF C2   C3   SING Y N 7  
PXF N2   HN21 SING N N 8  
PXF N2   HN22 SING N N 9  
PXF C3   O3   DOUB N N 10 
PXF C3   C4   SING Y N 11 
PXF C4   C12  DOUB Y N 12 
PXF C4   C15  SING N N 13 
PXF O5   C12  SING Y N 14 
PXF O5   C13  SING Y N 15 
PXF C6   C7   DOUB Y N 16 
PXF C6   C13  SING Y N 17 
PXF C6   C16  SING N N 18 
PXF C7   C8   SING Y N 19 
PXF C7   H7   SING N N 20 
PXF C8   F8   SING N N 21 
PXF C8   C9   DOUB Y N 22 
PXF C9   "C'" SING N N 23 
PXF C9   C14  SING Y N 24 
PXF "C'" "O'" DOUB N N 25 
PXF "C'" "H'" SING N N 26 
PXF N10  C11  DOUB Y N 27 
PXF N10  C14  SING Y N 28 
PXF C11  C12  SING N N 29 
PXF C13  C14  DOUB Y N 30 
PXF C15  H151 SING N N 31 
PXF C15  H152 SING N N 32 
PXF C15  H153 SING N N 33 
PXF C16  H161 SING N N 34 
PXF C16  H162 SING N N 35 
PXF C16  H163 SING N N 36 
# 
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 
PXF SMILES           ACDLabs              10.04 O=CC=2C1=Nc3c(OC1=C(C(=O)C=2N)C)c(cc(F)c3C=O)C                                                            
PXF InChI            InChI                1.02b InChI=1/C16H11FN2O4/c1-6-3-10(17)8(4-20)12-15(6)23-16-7(2)14(22)11(18)9(5-21)13(16)19-12/h3-5H,18H2,1-2H3 
PXF InChIKey         InChI                1.02b FZXCPKZDZYBQBV-UHFFFAOYAV                                                                                 
PXF SMILES_CANONICAL CACTVS               3.341 Cc1cc(F)c(C=O)c2N=C3C(=C(C)C(=O)C(=C3C=O)N)Oc12                                                           
PXF SMILES           CACTVS               3.341 Cc1cc(F)c(C=O)c2N=C3C(=C(C)C(=O)C(=C3C=O)N)Oc12                                                           
PXF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C=O)N)C)C=O)F                                                           
PXF SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C=O)N)C)C=O)F                                                           
# 
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 
PXF "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-8-fluoro-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarbaldehyde 
PXF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-8-fluoro-4,6-dimethyl-3-oxo-phenoxazine-1,9-dicarbaldehyde    
# 
