data_BPD
# 
_chem_comp.id                                    BPD 
_chem_comp.name                                  "N-(M-TRIFLUOROMETHYLPHENYL) PHENOXAZINE-4,6-DICARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H12 F3 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-01-28 
_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                        415.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BPD 
_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        1DVY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
BPD F1  F1  F 0 1 N N N 21.763 40.800 8.237  -0.000 -0.154 -6.336 F1  BPD 1  
BPD F2  F2  F 0 1 N N N 22.059 42.341 9.629  1.138  -1.600 -4.984 F2  BPD 2  
BPD F3  F3  F 0 1 N N N 23.584 41.887 8.222  -1.146 -1.594 -4.982 F3  BPD 3  
BPD O1  O1  O 0 1 N N N 22.279 43.005 0.908  -0.001 0.330  2.480  O1  BPD 4  
BPD O2  O2  O 0 1 N N N 19.953 40.311 -1.376 1.251  -0.011 4.572  O2  BPD 5  
BPD O3  O3  O 0 1 N N N 21.720 41.607 -1.314 3.433  -0.413 4.658  O3  BPD 6  
BPD O4  O4  O 0 1 N N N 25.824 44.233 -0.891 -1.257 -0.020 4.568  O4  BPD 7  
BPD O5  O5  O 0 1 N N N 23.845 43.253 -1.023 -3.441 -0.408 4.650  O5  BPD 8  
BPD N1  N1  N 0 1 N N N 21.606 43.599 3.619  0.002  0.381  -0.322 N1  BPD 9  
BPD C1  C1  C 0 1 N N N 22.290 41.999 8.373  -0.001 -0.797 -5.094 C1  BPD 10 
BPD C2  C2  C 0 1 Y N N 21.703 42.976 7.400  0.001  0.233  -3.995 C2  BPD 11 
BPD C3  C3  C 0 1 Y N N 20.919 44.064 7.855  0.005  1.579  -4.310 C3  BPD 12 
BPD C4  C4  C 0 1 Y N N 20.379 44.969 6.937  0.007  2.529  -3.305 C4  BPD 13 
BPD C5  C5  C 0 1 Y N N 20.604 44.817 5.554  0.006  2.135  -1.981 C5  BPD 14 
BPD C6  C6  C 0 1 Y N N 21.384 43.738 5.080  0.003  0.783  -1.660 C6  BPD 15 
BPD C7  C7  C 0 1 Y N N 21.943 42.803 6.005  0.006  -0.167 -2.673 C7  BPD 16 
BPD C8  C8  C 0 1 Y N N 20.801 42.654 2.847  1.191  0.167  0.398  C8  BPD 17 
BPD C9  C9  C 0 1 Y N N 19.666 41.988 3.384  2.387  -0.016 -0.270 C9  BPD 18 
BPD C10 C10 C 0 1 Y N N 18.915 41.082 2.602  3.555  -0.250 0.440  C10 BPD 19 
BPD C11 C11 C 0 1 Y N N 19.279 40.830 1.294  3.523  -0.303 1.815  C11 BPD 20 
BPD C12 C12 C 0 1 Y N N 20.402 41.454 0.686  2.321  -0.115 2.502  C12 BPD 21 
BPD C13 C13 C 0 1 Y N N 21.168 42.377 1.482  1.132  0.127  1.788  C13 BPD 22 
BPD C14 C14 C 0 1 N N N 20.659 41.062 -0.760 2.296  -0.175 3.974  C14 BPD 23 
BPD C16 C16 C 0 1 Y N N 22.866 44.078 3.053  -1.188 0.162  0.395  C16 BPD 24 
BPD C17 C17 C 0 1 Y N N 23.815 44.850 3.781  -2.383 -0.013 -0.276 C17 BPD 25 
BPD C18 C18 C 0 1 Y N N 25.009 45.284 3.182  -3.553 -0.243 0.431  C18 BPD 26 
BPD C19 C19 C 0 1 Y N N 25.300 44.976 1.862  -3.524 -0.297 1.807  C19 BPD 27 
BPD C20 C20 C 0 1 Y N N 24.403 44.211 1.068  -2.323 -0.116 2.496  C20 BPD 28 
BPD C21 C21 C 0 1 Y N N 23.168 43.756 1.675  -1.132 0.124  1.785  C21 BPD 29 
BPD C22 C22 C 0 1 N N N 24.806 43.925 -0.366 -2.302 -0.177 3.969  C22 BPD 30 
BPD HO3 HO3 H 0 1 N N N 22.278 42.201 -0.826 3.417  -0.453 5.624  HO3 BPD 31 
BPD HO5 HO5 H 0 1 N N N 23.029 43.006 -0.602 -3.428 -0.448 5.616  HO5 BPD 32 
BPD H3  H3  H 0 1 N N N 20.727 44.207 8.931  0.005  1.890  -5.345 H3  BPD 33 
BPD H4  H4  H 0 1 N N N 19.769 45.810 7.307  0.010  3.579  -3.555 H4  BPD 34 
BPD H5  H5  H 0 1 N N N 20.170 45.541 4.843  0.007  2.877  -1.197 H5  BPD 35 
BPD H7  H7  H 0 1 N N N 22.553 41.957 5.646  0.003  -1.219 -2.427 H7  BPD 36 
BPD H9  H9  H 0 1 N N N 19.362 42.177 4.427  2.412  0.022  -1.349 H9  BPD 37 
BPD H10 H10 H 0 1 N N N 18.033 40.565 3.017  4.488  -0.390 -0.084 H10 BPD 38 
BPD H11 H11 H 0 1 N N N 18.660 40.116 0.723  4.432  -0.492 2.367  H11 BPD 39 
BPD H17 H17 H 0 1 N N N 23.620 45.118 4.833  -2.406 0.028  -1.354 H17 BPD 40 
BPD H18 H18 H 0 1 N N N 25.734 45.880 3.761  -4.486 -0.379 -0.095 H18 BPD 41 
BPD H19 H19 H 0 1 N N N 26.251 45.342 1.440  -4.436 -0.480 2.357  H19 BPD 42 
# 
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 
BPD F1  C1  SING N N 1  
BPD F2  C1  SING N N 2  
BPD F3  C1  SING N N 3  
BPD O1  C13 SING N N 4  
BPD O1  C21 SING N N 5  
BPD O2  C14 DOUB N N 6  
BPD O3  C14 SING N N 7  
BPD O3  HO3 SING N N 8  
BPD O4  C22 DOUB N N 9  
BPD O5  C22 SING N N 10 
BPD O5  HO5 SING N N 11 
BPD N1  C6  SING N N 12 
BPD N1  C8  SING N N 13 
BPD N1  C16 SING N N 14 
BPD C1  C2  SING N N 15 
BPD C2  C3  DOUB Y N 16 
BPD C2  C7  SING Y N 17 
BPD C3  C4  SING Y N 18 
BPD C3  H3  SING N N 19 
BPD C4  C5  DOUB Y N 20 
BPD C4  H4  SING N N 21 
BPD C5  C6  SING Y N 22 
BPD C5  H5  SING N N 23 
BPD C6  C7  DOUB Y N 24 
BPD C7  H7  SING N N 25 
BPD C8  C9  SING Y N 26 
BPD C8  C13 DOUB Y N 27 
BPD C9  C10 DOUB Y N 28 
BPD C9  H9  SING N N 29 
BPD C10 C11 SING Y N 30 
BPD C10 H10 SING N N 31 
BPD C11 C12 DOUB Y N 32 
BPD C11 H11 SING N N 33 
BPD C12 C13 SING Y N 34 
BPD C12 C14 SING N N 35 
BPD C16 C17 SING Y N 36 
BPD C16 C21 DOUB Y N 37 
BPD C17 C18 DOUB Y N 38 
BPD C17 H17 SING N N 39 
BPD C18 C19 SING Y N 40 
BPD C18 H18 SING N N 41 
BPD C19 C20 DOUB Y N 42 
BPD C19 H19 SING N N 43 
BPD C20 C21 SING Y N 44 
BPD C20 C22 SING N N 45 
# 
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 
BPD SMILES           ACDLabs              10.04 FC(F)(F)c4cc(N1c3c(Oc2c1cccc2C(=O)O)c(ccc3)C(=O)O)ccc4                                                                                                
BPD InChI            InChI                1.02b InChI=1/C21H12F3NO5/c22-21(23,24)11-4-1-5-12(10-11)25-15-8-2-6-13(19(26)27)17(15)30-18-14(20(28)29)7-3-9-16(18)25/h1-10H,(H,26,27)(H,28,29)/f/h26,28H 
BPD InChIKey         InChI                1.02b NQOOJFXBGLOGTC-SKKVRFOWCF                                                                                                                             
BPD SMILES_CANONICAL CACTVS               3.341 OC(=O)c1cccc2N(c3cccc(c3)C(F)(F)F)c4cccc(C(O)=O)c4Oc12                                                                                                
BPD SMILES           CACTVS               3.341 OC(=O)c1cccc2N(c3cccc(c3)C(F)(F)F)c4cccc(C(O)=O)c4Oc12                                                                                                
BPD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)N2c3cccc(c3Oc4c2cccc4C(=O)O)C(=O)O)C(F)(F)F                                                                                                
BPD SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)N2c3cccc(c3Oc4c2cccc4C(=O)O)C(=O)O)C(F)(F)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 
BPD "SYSTEMATIC NAME" ACDLabs              10.04 "10-[3-(trifluoromethyl)phenyl]-10H-phenoxazine-4,6-dicarboxylic acid" 
BPD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid"      
# 
