data_BFS # _chem_comp.id BFS _chem_comp.name "N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO SALICYLAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 Br F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 338.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BFS _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 4STD _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 BFS C1 C1 C 0 1 Y N N 120.566 100.898 9.548 -0.116 -0.107 -3.540 C1 BFS 1 BFS C2 C2 C 0 1 Y N N 121.520 99.962 9.955 -0.452 -0.583 -4.814 C2 BFS 2 BFS C3 C3 C 0 1 Y N N 121.261 98.599 9.795 0.516 -0.644 -5.804 C3 BFS 3 BFS C4 C4 C 0 1 Y N N 120.057 98.168 9.220 1.810 -0.247 -5.532 C4 BFS 4 BFS C5 C5 C 0 1 Y N N 119.099 99.106 8.823 2.150 0.219 -4.271 C5 BFS 5 BFS C6 C6 C 0 1 Y N N 119.350 100.463 8.992 1.196 0.291 -3.276 C6 BFS 6 BFS C C C 0 1 N N N 120.817 102.375 9.696 -1.140 -0.033 -2.481 C BFS 7 BFS CE1 CE1 C 0 1 N N R 120.087 104.645 9.667 -1.828 0.492 -0.203 CE1 BFS 8 BFS CE2 CE2 C 0 1 N N N 119.151 105.332 10.690 -2.509 1.862 -0.247 CE2 BFS 9 BFS "C1'" "C1'" C 0 1 Y N N 119.917 105.297 8.294 -1.176 0.298 1.140 "C1'" BFS 10 BFS "C2'" "C2'" C 0 1 Y N N 120.792 106.309 7.863 -1.887 -0.279 2.176 "C2'" BFS 11 BFS "C3'" "C3'" C 0 1 Y N N 120.599 106.925 6.615 -1.289 -0.457 3.409 "C3'" BFS 12 BFS "C4'" "C4'" C 0 1 Y N N 119.520 106.525 5.804 0.020 -0.058 3.607 "C4'" BFS 13 BFS "C5'" "C5'" C 0 1 Y N N 118.668 105.503 6.227 0.730 0.519 2.570 "C5'" BFS 14 BFS "C6'" "C6'" C 0 1 Y N N 118.876 104.886 7.452 0.134 0.692 1.336 "C6'" BFS 15 BFS N N N 0 1 N N N 119.805 103.234 9.594 -0.811 0.419 -1.255 N BFS 16 BFS O O O 0 1 N N N 121.967 102.770 9.908 -2.282 -0.381 -2.714 O BFS 17 BFS O2 O2 O 0 1 N N N 122.729 100.396 10.516 -1.724 -0.973 -5.081 O2 BFS 18 BFS F5 F5 F 0 1 N N N 117.947 98.701 8.284 3.419 0.605 -4.016 F5 BFS 19 BFS BR4 BR4 BR 0 0 N N N 119.197 107.351 4.183 0.838 -0.303 5.294 BR4 BFS 20 BFS H3 H3 H 0 1 N N N 122.010 97.859 10.124 0.258 -1.006 -6.788 H3 BFS 21 BFS H4 H4 H 0 1 N N N 119.863 97.091 9.080 2.562 -0.301 -6.306 H4 BFS 22 BFS H6 H6 H 0 1 N N N 118.584 101.194 8.684 1.464 0.656 -2.295 H6 BFS 23 BFS HE1 HE1 H 0 1 N N N 121.143 104.771 9.999 -2.572 -0.287 -0.363 HE1 BFS 24 BFS HE21 1HE2 H 0 0 N N N 119.274 104.856 11.691 -1.765 2.643 -0.088 HE21 BFS 25 BFS HE22 2HE2 H 0 0 N N N 119.306 106.435 10.726 -2.981 2.003 -1.219 HE22 BFS 26 BFS HE23 3HE2 H 0 0 N N N 118.088 105.331 10.353 -3.266 1.917 0.535 HE23 BFS 27 BFS "H2'" "H2'" H 0 1 N N N 121.632 106.620 8.505 -2.909 -0.590 2.021 "H2'" BFS 28 BFS "H3'" "H3'" H 0 1 N N N 121.288 107.715 6.274 -1.844 -0.908 4.218 "H3'" BFS 29 BFS "H5'" "H5'" H 0 1 N N N 117.826 105.181 5.590 1.753 0.831 2.725 "H5'" BFS 30 BFS "H6'" "H6'" H 0 1 N N N 118.209 104.062 7.758 0.688 1.143 0.526 "H6'" BFS 31 BFS HN HN H 0 1 N N N 118.877 102.933 9.372 0.099 0.697 -1.069 HN BFS 32 BFS HO2 HO2 H 0 1 N N N 123.377 99.759 10.792 -1.776 -1.917 -4.877 HO2 BFS 33 # 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 BFS C1 C2 DOUB Y N 1 BFS C1 C6 SING Y N 2 BFS C1 C SING N N 3 BFS C2 C3 SING Y N 4 BFS C2 O2 SING N N 5 BFS C3 C4 DOUB Y N 6 BFS C3 H3 SING N N 7 BFS C4 C5 SING Y N 8 BFS C4 H4 SING N N 9 BFS C5 C6 DOUB Y N 10 BFS C5 F5 SING N N 11 BFS C6 H6 SING N N 12 BFS C N SING N N 13 BFS C O DOUB N N 14 BFS CE1 CE2 SING N N 15 BFS CE1 "C1'" SING N N 16 BFS CE1 N SING N N 17 BFS CE1 HE1 SING N N 18 BFS CE2 HE21 SING N N 19 BFS CE2 HE22 SING N N 20 BFS CE2 HE23 SING N N 21 BFS "C1'" "C2'" DOUB Y N 22 BFS "C1'" "C6'" SING Y N 23 BFS "C2'" "C3'" SING Y N 24 BFS "C2'" "H2'" SING N N 25 BFS "C3'" "C4'" DOUB Y N 26 BFS "C3'" "H3'" SING N N 27 BFS "C4'" "C5'" SING Y N 28 BFS "C4'" BR4 SING N N 29 BFS "C5'" "C6'" DOUB Y N 30 BFS "C5'" "H5'" SING N N 31 BFS "C6'" "H6'" SING N N 32 BFS N HN SING N N 33 BFS O2 HO2 SING N N 34 # 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 BFS SMILES ACDLabs 10.04 "Brc1ccc(cc1)C(NC(=O)c2cc(F)ccc2O)C" BFS SMILES_CANONICAL CACTVS 3.341 "C[C@@H](NC(=O)c1cc(F)ccc1O)c2ccc(Br)cc2" BFS SMILES CACTVS 3.341 "C[CH](NC(=O)c1cc(F)ccc1O)c2ccc(Br)cc2" BFS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](c1ccc(cc1)Br)NC(=O)c2cc(ccc2O)F" BFS SMILES "OpenEye OEToolkits" 1.5.0 "CC(c1ccc(cc1)Br)NC(=O)c2cc(ccc2O)F" BFS InChI InChI 1.03 "InChI=1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1" BFS InChIKey InChI 1.03 KFTNEILVDDUXGR-SECBINFHSA-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 BFS "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1R)-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide" BFS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(1R)-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxy-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BFS "Create component" 1999-07-08 RCSB BFS "Modify descriptor" 2011-06-04 RCSB #