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 2011-06-04 _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 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" BFA InChI InChI 1.03 "InChI=1S/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)" BFA InChIKey InChI 1.03 QCANCQNKYBFYAC-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BFA "Create component" 2000-02-22 RCSB BFA "Modify descriptor" 2011-06-04 RCSB #