data_RWP # _chem_comp.id RWP _chem_comp.name "methyl 4-[(trifluoroacetyl)amino]benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 F3 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-28 _chem_comp.pdbx_modified_date 2020-05-08 _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 247.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RWP _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 5R4W _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 RWP C4 C1 C 0 1 Y N N 28.366 45.626 -13.153 -0.691 -1.477 0.072 C4 RWP 1 RWP C5 C2 C 0 1 Y N N 28.908 46.720 -12.425 0.182 -0.417 0.294 C5 RWP 2 RWP C6 C3 C 0 1 Y N N 28.264 47.163 -11.193 -0.310 0.879 0.416 C6 RWP 3 RWP C7 C4 C 0 1 Y N N 27.082 46.524 -10.764 -1.662 1.116 0.319 C7 RWP 4 RWP C8 C5 C 0 1 N N N 30.895 48.313 -12.536 2.428 0.252 -0.086 C8 RWP 5 RWP O2 O1 O 0 1 N N N 24.676 43.945 -11.901 -4.423 1.433 0.098 O2 RWP 6 RWP C1 C6 C 0 1 N N N 25.213 44.799 -11.178 -3.992 0.302 -0.008 C1 RWP 7 RWP O O2 O 0 1 N N N 24.644 45.123 -9.893 -4.838 -0.724 -0.222 O RWP 8 RWP C C7 C 0 1 N N N 23.380 44.664 -9.498 -6.252 -0.404 -0.315 C RWP 9 RWP C2 C8 C 0 1 Y N N 26.543 45.463 -11.550 -2.542 0.053 0.097 C2 RWP 10 RWP C3 C9 C 0 1 Y N N 27.222 45.047 -12.723 -2.045 -1.248 -0.026 C3 RWP 11 RWP N N1 N 0 1 N N N 30.035 47.364 -13.083 1.552 -0.653 0.393 N RWP 12 RWP O1 O3 O 0 1 N N N 30.857 48.765 -11.391 2.029 1.308 -0.529 O1 RWP 13 RWP C9 C10 C 0 1 N N N 32.042 48.809 -13.586 3.905 -0.048 -0.073 C9 RWP 14 RWP F F1 F 0 1 N N N 31.593 49.011 -14.849 4.155 -1.196 -0.833 F RWP 15 RWP F1 F2 F 0 1 N N N 32.647 49.966 -13.219 4.606 1.033 -0.618 F1 RWP 16 RWP F2 F3 F 0 1 N N N 33.033 47.902 -13.768 4.326 -0.261 1.244 F2 RWP 17 RWP H1 H1 H 0 1 N N N 28.862 45.261 -14.040 -0.305 -2.481 -0.027 H1 RWP 18 RWP H2 H2 H 0 1 N N N 28.688 47.971 -10.616 0.370 1.700 0.588 H2 RWP 19 RWP H3 H3 H 0 1 N N N 26.592 46.834 -9.853 -2.043 2.122 0.415 H3 RWP 20 RWP H4 H4 H 0 1 N N N 23.155 45.033 -8.487 -6.820 -1.318 -0.488 H4 RWP 21 RWP H5 H5 H 0 1 N N N 22.619 45.034 -10.201 -6.581 0.058 0.616 H5 RWP 22 RWP H6 H6 H 0 1 N N N 23.373 43.564 -9.497 -6.415 0.287 -1.142 H6 RWP 23 RWP H7 H7 H 0 1 N N N 26.808 44.232 -13.298 -2.721 -2.072 -0.198 H7 RWP 24 RWP H8 H8 H 0 1 N N N 30.211 47.096 -14.030 1.875 -1.468 0.807 H8 RWP 25 # # 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 RWP F C9 SING N N 1 RWP F2 C9 SING N N 2 RWP C9 F1 SING N N 3 RWP C9 C8 SING N N 4 RWP C4 C3 DOUB Y N 5 RWP C4 C5 SING Y N 6 RWP N C8 SING N N 7 RWP N C5 SING N N 8 RWP C3 C2 SING Y N 9 RWP C8 O1 DOUB N N 10 RWP C5 C6 DOUB Y N 11 RWP O2 C1 DOUB N N 12 RWP C2 C1 SING N N 13 RWP C2 C7 DOUB Y N 14 RWP C6 C7 SING Y N 15 RWP C1 O SING N N 16 RWP O C SING N N 17 RWP C4 H1 SING N N 18 RWP C6 H2 SING N N 19 RWP C7 H3 SING N N 20 RWP C H4 SING N N 21 RWP C H5 SING N N 22 RWP C H6 SING N N 23 RWP C3 H7 SING N N 24 RWP N H8 SING N N 25 # # 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 RWP SMILES ACDLabs 12.01 "c1cc(ccc1NC(=O)C(F)(F)F)C(=O)OC" RWP InChI InChI 1.03 "InChI=1S/C10H8F3NO3/c1-17-8(15)6-2-4-7(5-3-6)14-9(16)10(11,12)13/h2-5H,1H3,(H,14,16)" RWP InChIKey InChI 1.03 MDDVOSSRTNAXHJ-UHFFFAOYSA-N RWP SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1" RWP SMILES CACTVS 3.385 "COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1" RWP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)c1ccc(cc1)NC(=O)C(F)(F)F" RWP SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)c1ccc(cc1)NC(=O)C(F)(F)F" # # 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 RWP "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 4-[(trifluoroacetyl)amino]benzoate" RWP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 4-[2,2,2-tris(fluoranyl)ethanoylamino]benzoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RWP "Create component" 2020-02-28 RCSB RWP "Initial release" 2020-05-13 RCSB ##