data_1BD # _chem_comp.id 1BD _chem_comp.name "3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 F3 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-27 _chem_comp.pdbx_modified_date 2020-06-17 _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 261.197 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1BD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3GLZ _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 1BD C1 C1 C 0 1 Y N N 20.642 40.135 10.039 4.638 1.399 0.000 C1 1BD 1 1BD C2 C2 C 0 1 Y N N 20.754 40.704 8.748 3.361 1.921 0.000 C2 1BD 2 1BD C3 C3 C 0 1 Y N N 20.949 42.043 8.512 2.259 1.064 -0.000 C3 1BD 3 1BD C4 C4 C 0 1 Y N N 21.106 42.950 9.637 2.459 -0.318 -0.000 C4 1BD 4 1BD C5 C5 C 0 1 Y N N 20.983 42.356 10.925 3.741 -0.827 0.000 C5 1BD 5 1BD C6 C6 C 0 1 Y N N 20.757 40.971 11.139 4.828 0.029 0.000 C6 1BD 6 1BD C7 C7 C 0 1 N N N 21.048 42.603 7.023 0.890 1.615 0.000 C7 1BD 7 1BD N8 N8 N 0 1 N N N 21.106 41.888 6.093 -0.129 0.818 -0.000 N8 1BD 8 1BD O9 O9 O 0 1 N N N 21.305 42.330 4.860 -1.442 1.347 0.000 O9 1BD 9 1BD C10 C10 C 0 1 N N N 20.853 41.670 3.790 -2.469 0.353 -0.000 C10 1BD 10 1BD C11 C11 C 0 1 N N N 19.299 41.853 3.593 -3.839 1.035 0.000 C11 1BD 11 1BD C12 C12 C 0 1 N N N 18.825 40.868 2.587 -4.922 -0.013 -0.000 C12 1BD 12 1BD O13 O13 O 0 1 N N N 19.829 40.440 1.696 -4.628 -1.185 -0.001 O13 1BD 13 1BD O14 O14 O 0 1 N N N 17.698 40.472 2.535 -6.212 0.356 0.000 O14 1BD 14 1BD C15 C15 C 0 1 N N N 21.368 44.503 9.491 1.276 -1.252 0.000 C15 1BD 15 1BD F16 F16 F 0 1 N N N 22.485 44.774 8.666 0.501 -1.023 -1.142 F16 1BD 16 1BD F17 F17 F 0 1 N N N 21.603 45.064 10.660 1.727 -2.576 0.000 F17 1BD 17 1BD F18 F18 F 0 1 N N N 20.305 45.140 8.923 0.501 -1.023 1.143 F18 1BD 18 1BD H1 H1 H 0 1 N N N 20.471 39.076 10.164 5.491 2.062 -0.004 H1 1BD 19 1BD H2 H2 H 0 1 N N N 20.682 40.045 7.896 3.214 2.991 0.000 H2 1BD 20 1BD H5 H5 H 0 1 N N N 21.067 42.997 11.790 3.897 -1.896 0.000 H5 1BD 21 1BD H6 H6 H 0 1 N N N 20.676 40.576 12.141 5.830 -0.375 -0.004 H6 1BD 22 1BD H7 H7 H 0 1 N N N 21.062 43.671 6.865 0.738 2.684 0.000 H7 1BD 23 1BD H10 H10 H 0 1 N N N 21.368 42.055 2.897 -2.373 -0.269 -0.890 H10 1BD 24 1BD H10A H10A H 0 0 N N N 21.053 40.599 3.941 -2.373 -0.269 0.890 H10A 1BD 25 1BD H11 H11 H 0 1 N N N 18.782 41.685 4.549 -3.935 1.657 0.890 H11 1BD 26 1BD H11A H11A H 0 0 N N N 19.084 42.874 3.246 -3.935 1.657 -0.890 H11A 1BD 27 1BD HO14 HO14 H 0 0 N N N 17.613 39.851 1.821 -6.871 -0.352 -0.000 HO14 1BD 28 # # 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 1BD C2 C1 DOUB Y N 1 1BD C1 C6 SING Y N 2 1BD C1 H1 SING N N 3 1BD C3 C2 SING Y N 4 1BD C2 H2 SING N N 5 1BD C7 C3 SING N N 6 1BD C3 C4 DOUB Y N 7 1BD C15 C4 SING N N 8 1BD C4 C5 SING Y N 9 1BD C5 C6 DOUB Y N 10 1BD C5 H5 SING N N 11 1BD C6 H6 SING N N 12 1BD N8 C7 DOUB N E 13 1BD C7 H7 SING N N 14 1BD O9 N8 SING N N 15 1BD C10 O9 SING N N 16 1BD C11 C10 SING N N 17 1BD C10 H10 SING N N 18 1BD C10 H10A SING N N 19 1BD C12 C11 SING N N 20 1BD C11 H11 SING N N 21 1BD C11 H11A SING N N 22 1BD O13 C12 DOUB N N 23 1BD O14 C12 SING N N 24 1BD O14 HO14 SING N N 25 1BD F16 C15 SING N N 26 1BD F18 C15 SING N N 27 1BD C15 F17 SING N N 28 # # 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 1BD SMILES ACDLabs 10.04 "FC(F)(F)c1ccccc1\C=N\OCCC(=O)O" 1BD SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCO\N=C\c1ccccc1C(F)(F)F" 1BD SMILES CACTVS 3.341 "OC(=O)CCON=Cc1ccccc1C(F)(F)F" 1BD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)\C=N\OCCC(=O)O)C(F)(F)F" 1BD SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C=NOCCC(=O)O)C(F)(F)F" 1BD InChI InChI 1.03 "InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+" 1BD InChIKey InChI 1.03 NBNFAYOWJREHBN-VIZOYTHASA-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 1BD "SYSTEMATIC NAME" ACDLabs 10.04 "3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid" 1BD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxypropanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1BD "Create component" 2009-03-27 RCSB 1BD "Modify aromatic_flag" 2011-06-04 RCSB 1BD "Modify descriptor" 2011-06-04 RCSB 1BD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1BD _pdbx_chem_comp_synonyms.name "(E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##