data_FWB # _chem_comp.id FWB _chem_comp.name "3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 F3 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-03 _chem_comp.pdbx_modified_date 2018-09-21 _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 219.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FWB _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 6H8R _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 FWB C4 C1 C 0 1 N N N -19.296 3.213 19.572 -2.306 -0.935 -0.013 C4 FWB 1 FWB C5 C2 C 0 1 Y N N -21.245 6.448 19.188 1.172 0.443 -0.525 C5 FWB 2 FWB C6 C3 C 0 1 Y N N -21.245 5.806 21.513 -0.269 2.244 0.130 C6 FWB 3 FWB C10 C4 C 0 1 Y N N -21.592 6.705 20.514 0.988 1.781 -0.233 C10 FWB 4 FWB C13 C5 C 0 1 N N S -22.986 7.283 17.462 3.302 -0.492 0.334 C13 FWB 5 FWB C1 C6 C 0 1 Y N N -20.116 4.422 19.894 -1.146 0.023 -0.086 C1 FWB 6 FWB C11 C7 C 0 1 N N N -21.609 7.432 18.100 2.537 -0.060 -0.918 C11 FWB 7 FWB C14 C8 C 0 1 N N N -24.139 7.513 18.414 4.729 -0.885 -0.050 C14 FWB 8 FWB C2 C9 C 0 1 Y N N -20.498 5.309 18.888 0.107 -0.435 -0.451 C2 FWB 9 FWB C3 C10 C 0 1 Y N N -20.515 4.669 21.204 -1.338 1.362 0.197 C3 FWB 10 FWB F7 F1 F 0 1 N N N -19.629 2.161 20.304 -2.501 -1.528 -1.265 F7 FWB 11 FWB F8 F2 F 0 1 N N N -19.403 2.840 18.305 -2.033 -1.927 0.936 F8 FWB 12 FWB F9 F3 F 0 1 N N N -17.999 3.397 19.793 -3.462 -0.241 0.359 F9 FWB 13 FWB N15 N1 N 0 1 N N N -23.108 5.916 16.862 2.626 -1.642 0.949 N15 FWB 14 FWB O12 O1 O 0 1 N N N -21.616 6.043 22.804 -0.452 3.559 0.418 O12 FWB 15 FWB H1 H1 H 0 1 N N N -22.132 7.606 20.764 1.821 2.466 -0.286 H1 FWB 16 FWB H2 H2 H 0 1 N N N -23.063 8.022 16.651 3.332 0.335 1.045 H2 FWB 17 FWB H3 H3 H 0 1 N N N -20.861 7.333 17.300 2.430 -0.912 -1.590 H3 FWB 18 FWB H4 H4 H 0 1 N N N -21.552 8.441 18.533 3.086 0.735 -1.423 H4 FWB 19 FWB H5 H5 H 0 1 N N N -24.054 8.516 18.858 5.231 -0.032 -0.506 H5 FWB 20 FWB H6 H6 H 0 1 N N N -25.089 7.434 17.865 5.274 -1.193 0.842 H6 FWB 21 FWB H7 H7 H 0 1 N N N -24.112 6.756 19.212 4.700 -1.712 -0.760 H7 FWB 22 FWB H8 H8 H 0 1 N N N -20.212 5.112 17.865 0.253 -1.480 -0.680 H8 FWB 23 FWB H9 H9 H 0 1 N N N -20.254 3.970 21.985 -2.319 1.721 0.471 H9 FWB 24 FWB H10 H10 H 0 1 N N N -24.010 5.815 16.443 2.528 -2.399 0.289 H10 FWB 25 FWB H11 H11 H 0 1 N N N -22.401 5.794 16.165 3.112 -1.946 1.779 H11 FWB 26 FWB H13 H13 H 0 1 N N N -21.303 5.338 23.358 -0.692 4.100 -0.347 H13 FWB 27 # 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 FWB N15 C13 SING N N 1 FWB C13 C11 SING N N 2 FWB C13 C14 SING N N 3 FWB C11 C5 SING N N 4 FWB F8 C4 SING N N 5 FWB C2 C5 DOUB Y N 6 FWB C2 C1 SING Y N 7 FWB C5 C10 SING Y N 8 FWB C4 F9 SING N N 9 FWB C4 C1 SING N N 10 FWB C4 F7 SING N N 11 FWB C1 C3 DOUB Y N 12 FWB C10 C6 DOUB Y N 13 FWB C3 C6 SING Y N 14 FWB C6 O12 SING N N 15 FWB C10 H1 SING N N 16 FWB C13 H2 SING N N 17 FWB C11 H3 SING N N 18 FWB C11 H4 SING N N 19 FWB C14 H5 SING N N 20 FWB C14 H6 SING N N 21 FWB C14 H7 SING N N 22 FWB C2 H8 SING N N 23 FWB C3 H9 SING N N 24 FWB N15 H10 SING N N 25 FWB N15 H11 SING N N 26 FWB O12 H13 SING N N 27 # 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 FWB InChI InChI 1.03 "InChI=1S/C10H12F3NO/c1-6(14)2-7-3-8(10(11,12)13)5-9(15)4-7/h3-6,15H,2,14H2,1H3/t6-/m0/s1" FWB InChIKey InChI 1.03 STNBHVRWYKPOSM-LURJTMIESA-N FWB SMILES_CANONICAL CACTVS 3.385 "C[C@H](N)Cc1cc(O)cc(c1)C(F)(F)F" FWB SMILES CACTVS 3.385 "C[CH](N)Cc1cc(O)cc(c1)C(F)(F)F" FWB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](Cc1cc(cc(c1)O)C(F)(F)F)N" FWB SMILES "OpenEye OEToolkits" 2.0.6 "CC(Cc1cc(cc(c1)O)C(F)(F)F)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 FWB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FWB "Create component" 2018-08-03 EBI FWB "Initial release" 2018-09-26 RCSB #