data_BFA
# 
_chem_comp.id                                    BFA 
_chem_comp.name                                  "9-BROMO-PHENAZINE-1-CARBOXYLIC ACID (2-DIMETHYLAMINO-ETHYL)-AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 Br N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-02-22 
_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                        373.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BFA 
_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        1EG6 
_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 
BFA BR   BR   BR 0 0 N N N -6.276  20.828 7.114  2.673  0.063  -2.026 BR   BFA 1  
BFA C4   C4   C  0 1 Y N N -4.120  24.741 12.136 -1.697 0.036  0.823  C4   BFA 2  
BFA C3   C3   C  0 1 Y N N -4.996  24.593 13.156 -2.990 0.018  1.321  C3   BFA 3  
BFA C2   C2   C  0 1 Y N N -6.108  23.740 13.039 -4.090 -0.030 0.473  C2   BFA 4  
BFA C1   C1   C  0 1 Y N N -6.365  23.024 11.910 -3.970 -0.063 -0.878 C1   BFA 5  
BFA N9   N9   N  0 1 Y N N -3.434  24.195 9.948  -2.564 -0.082 -2.807 N9   BFA 6  
BFA C8   C8   C  0 1 Y N N -3.910  22.178 6.387  -1.173 -0.101 -4.746 C8   BFA 7  
BFA C7   C7   C  0 1 Y N N -2.804  23.041 6.538  0.081  -0.084 -5.264 C7   BFA 8  
BFA C6   C6   C  0 1 Y N N -2.661  23.700 7.714  1.212  -0.036 -4.447 C6   BFA 9  
BFA C5   C5   C  0 1 Y N N -4.810  21.994 7.364  1.113  -0.002 -3.092 C5   BFA 10 
BFA C12  C12  C  0 1 Y N N -5.466  23.137 10.786 -1.506 0.008  -0.629 C12  BFA 11 
BFA C11  C11  C  0 1 Y N N -4.336  24.024 10.946 -2.695 -0.049 -1.485 C11  BFA 12 
BFA C13  C13  C  0 1 Y N N -3.586  23.530 8.762  -1.350 -0.067 -3.346 C13  BFA 13 
BFA C14  C14  C  0 1 Y N N -4.702  22.655 8.605  -0.161 -0.016 -2.486 C14  BFA 14 
BFA N10  N10  N  0 1 Y N N -5.598  22.480 9.599  -0.293 0.016  -1.163 N10  BFA 15 
BFA CD1  CD1  C  0 1 N N N -7.560  22.114 11.795 -0.540 0.088  1.734  CD1  BFA 16 
BFA OD1  OD1  O  0 1 N N N -7.563  21.103 11.093 0.589  0.104  1.283  OD1  BFA 17 
BFA ND1  ND1  N  0 1 N N N -8.506  22.281 12.703 -0.733 0.119  3.068  ND1  BFA 18 
BFA CD2  CD2  C  0 1 N N N -9.254  23.506 12.915 0.417  0.171  3.974  CD2  BFA 19 
BFA CD3  CD3  C  0 1 N N N -8.458  24.464 13.785 -0.074 0.198  5.422  CD3  BFA 20 
BFA ND2  ND2  N  0 1 N N N -9.122  25.770 13.907 1.079  0.250  6.330  ND2  BFA 21 
BFA CD7  CD7  C  0 1 N N N -10.088 25.725 15.035 0.539  0.273  7.696  CD7  BFA 22 
BFA CD8  CD8  C  0 1 N N N -9.826  26.077 12.660 1.792  -1.024 6.180  CD8  BFA 23 
BFA H3   H3   H  0 1 N N N -4.804  25.165 14.079 -3.146 0.041  2.390  H3   BFA 24 
BFA H2   H2   H  0 1 N N N -6.816  23.626 13.877 -5.080 -0.043 0.906  H2   BFA 25 
BFA H1   H1   H  0 1 N N N -7.245  22.362 11.846 -4.856 -0.101 -1.494 H1   BFA 26 
BFA H8   H8   H  0 1 N N N -4.342  21.508 5.623  -2.030 -0.139 -5.401 H8   BFA 27 
BFA H7   H7   H  0 1 N N N -2.056  23.199 5.742  0.208  -0.110 -6.336 H7   BFA 28 
BFA H6   H6   H  0 1 N N N -1.964  24.418 8.177  2.190  -0.025 -4.904 H6   BFA 29 
BFA HN1  HN1  H  0 1 N N N -8.663  21.439 13.256 -1.633 0.107  3.428  HN1  BFA 30 
BFA HD21 1HD2 H  0 0 N N N -9.563  23.976 11.952 0.999  1.070  3.771  HD21 BFA 31 
BFA HD22 2HD2 H  0 0 N N N -10.267 23.307 13.334 1.042  -0.708 3.818  HD22 BFA 32 
BFA HD31 1HD3 H  0 0 N N N -8.244  24.021 14.786 -0.656 -0.701 5.625  HD31 BFA 33 
BFA HD32 2HD3 H  0 0 N N N -7.411  24.573 13.416 -0.699 1.077  5.577  HD32 BFA 34 
BFA HD71 1HD7 H  0 0 N N N -10.591 26.715 15.127 1.362  0.312  8.411  HD71 BFA 35 
BFA HD72 2HD7 H  0 0 N N N -10.817 24.887 14.934 -0.092 1.151  7.822  HD72 BFA 36 
BFA HD73 3HD7 H  0 0 N N N -9.609  25.403 15.989 -0.049 -0.626 7.870  HD73 BFA 37 
BFA HD81 1HD8 H  0 0 N N N -10.329 27.067 12.752 2.213  -1.089 5.176  HD81 BFA 38 
BFA HD82 2HD8 H  0 0 N N N -9.152  26.027 11.772 2.596  -1.080 6.914  HD82 BFA 39 
BFA HD83 3HD8 H  0 0 N N N -10.535 25.268 12.366 1.098  -1.850 6.337  HD83 BFA 40 
# 
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 
BFA BR  C5   SING N N 1  
BFA C4  C3   DOUB Y N 2  
BFA C4  C12  SING Y N 3  
BFA C4  CD1  SING N N 4  
BFA C3  C2   SING Y N 5  
BFA C3  H3   SING N N 6  
BFA C2  C1   DOUB Y N 7  
BFA C2  H2   SING N N 8  
BFA C1  C11  SING Y N 9  
BFA C1  H1   SING N N 10 
BFA N9  C11  DOUB Y N 11 
BFA N9  C13  SING Y N 12 
BFA C8  C7   DOUB Y N 13 
BFA C8  C13  SING Y N 14 
BFA C8  H8   SING N N 15 
BFA C7  C6   SING Y N 16 
BFA C7  H7   SING N N 17 
BFA C6  C5   DOUB Y N 18 
BFA C6  H6   SING N N 19 
BFA C5  C14  SING Y N 20 
BFA C12 C11  SING Y N 21 
BFA C12 N10  DOUB Y N 22 
BFA C13 C14  DOUB Y N 23 
BFA C14 N10  SING Y N 24 
BFA CD1 OD1  DOUB N N 25 
BFA CD1 ND1  SING N N 26 
BFA ND1 CD2  SING N N 27 
BFA ND1 HN1  SING N N 28 
BFA CD2 CD3  SING N N 29 
BFA CD2 HD21 SING N N 30 
BFA CD2 HD22 SING N N 31 
BFA CD3 ND2  SING N N 32 
BFA CD3 HD31 SING N N 33 
BFA CD3 HD32 SING N N 34 
BFA ND2 CD7  SING N N 35 
BFA ND2 CD8  SING N N 36 
BFA CD7 HD71 SING N N 37 
BFA CD7 HD72 SING N N 38 
BFA CD7 HD73 SING N N 39 
BFA CD8 HD81 SING N N 40 
BFA CD8 HD82 SING N N 41 
BFA CD8 HD83 SING N N 42 
# 
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 
BFA SMILES           ACDLabs              10.04 O=C(NCCN(C)C)c2c1nc3c(nc1ccc2)cccc3Br                                                                                         
BFA InChI            InChI                1.02b InChI=1/C17H17BrN4O/c1-22(2)10-9-19-17(23)11-5-3-7-13-15(11)21-16-12(18)6-4-8-14(16)20-13/h3-8H,9-10H2,1-2H3,(H,19,23)/f/h19H 
BFA InChIKey         InChI                1.02b QCANCQNKYBFYAC-LILDFLRNCO                                                                                                     
BFA SMILES_CANONICAL CACTVS               3.341 CN(C)CCNC(=O)c1cccc2nc3cccc(Br)c3nc12                                                                                         
BFA SMILES           CACTVS               3.341 CN(C)CCNC(=O)c1cccc2nc3cccc(Br)c3nc12                                                                                         
BFA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)CCNC(=O)c1cccc2c1nc3c(n2)cccc3Br                                                                                         
BFA SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)CCNC(=O)c1cccc2c1nc3c(n2)cccc3Br                                                                                         
# 
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 
BFA "SYSTEMATIC NAME" ACDLabs              10.04 9-bromo-N-[2-(dimethylamino)ethyl]phenazine-1-carboxamide 
BFA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9-bromo-N-(2-dimethylaminoethyl)phenazine-1-carboxamide   
# 
