data_RQD # _chem_comp.id RQD _chem_comp.name "methyl 4-fluoro-L-phenylalaninate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 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 2020-02-20 _chem_comp.pdbx_modified_date 2020-05-29 _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 197.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RQD _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 5R1X _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 RQD C4 C1 C 0 1 Y N N 26.546 1.933 60.487 0.880 0.140 -0.489 C4 RQD 1 RQD C5 C2 C 0 1 Y N N 25.307 2.367 60.934 1.633 -1.008 -0.650 C5 RQD 2 RQD C6 C3 C 0 1 Y N N 24.270 1.484 61.122 2.984 -0.996 -0.362 C6 RQD 3 RQD C7 C4 C 0 1 Y N N 24.476 0.169 60.801 3.585 0.168 0.089 C7 RQD 4 RQD C8 C5 C 0 1 Y N N 25.653 -0.295 60.300 2.830 1.317 0.250 C8 RQD 5 RQD C9 C6 C 0 1 Y N N 26.699 0.596 60.171 1.479 1.302 -0.039 C9 RQD 6 RQD F F1 F 0 1 N N N 23.503 -0.716 61.056 4.905 0.181 0.371 F RQD 7 RQD C3 C7 C 0 1 N N N 27.725 2.872 60.411 -0.592 0.127 -0.810 C3 RQD 8 RQD C2 C8 C 0 1 N N S 28.068 3.342 58.998 -1.383 -0.260 0.441 C2 RQD 9 RQD N N1 N 0 1 N N N 29.439 3.874 58.842 -1.056 -1.641 0.820 N RQD 10 RQD C1 C9 C 0 1 N N N 27.044 4.428 58.751 -2.859 -0.155 0.155 C1 RQD 11 RQD O1 O1 O 0 1 N N N 25.936 4.195 58.367 -3.498 -1.148 -0.100 O1 RQD 12 RQD O O2 O 0 1 N N N 27.508 5.628 59.013 -3.464 1.043 0.184 O RQD 13 RQD C C10 C 0 1 N N N 26.952 6.702 58.221 -4.888 1.070 -0.102 C RQD 14 RQD H9 H1 H 0 1 N N N 25.154 3.416 61.138 1.164 -1.916 -1.001 H9 RQD 15 RQD H10 H2 H 0 1 N N N 23.320 1.818 61.512 3.572 -1.893 -0.487 H10 RQD 16 RQD H11 H3 H 0 1 N N N 25.765 -1.330 60.012 3.297 2.225 0.601 H11 RQD 17 RQD H12 H4 H 0 1 N N N 27.656 0.242 59.816 0.890 2.199 0.086 H12 RQD 18 RQD H7 H5 H 0 1 N N N 28.604 2.355 60.824 -0.900 1.118 -1.143 H7 RQD 19 RQD H8 H6 H 0 1 N N N 27.499 3.758 61.023 -0.785 -0.598 -1.601 H8 RQD 20 RQD H H7 H 0 1 N N N 27.904 2.516 58.291 -1.123 0.412 1.258 H RQD 21 RQD H1 H8 H 0 1 N N N 30.101 3.144 59.009 -1.288 -2.285 0.078 H1 RQD 22 RQD H2 H9 H 0 1 N N N 29.557 4.225 57.913 -0.084 -1.724 1.079 H2 RQD 23 RQD H5 H11 H 0 1 N N N 27.409 7.656 58.523 -5.065 0.676 -1.103 H5 RQD 24 RQD H4 H12 H 0 1 N N N 27.158 6.517 57.156 -5.416 0.457 0.628 H4 RQD 25 RQD H6 H13 H 0 1 N N N 25.865 6.750 58.381 -5.251 2.096 -0.045 H6 RQD 26 # # 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 RQD C O SING N N 1 RQD O1 C1 DOUB N N 2 RQD C1 C2 SING N N 3 RQD C1 O SING N N 4 RQD N C2 SING N N 5 RQD C2 C3 SING N N 6 RQD C9 C8 DOUB Y N 7 RQD C9 C4 SING Y N 8 RQD C8 C7 SING Y N 9 RQD C3 C4 SING N N 10 RQD C4 C5 DOUB Y N 11 RQD C7 F SING N N 12 RQD C7 C6 DOUB Y N 13 RQD C5 C6 SING Y N 14 RQD C5 H9 SING N N 15 RQD C6 H10 SING N N 16 RQD C8 H11 SING N N 17 RQD C9 H12 SING N N 18 RQD C3 H7 SING N N 19 RQD C3 H8 SING N N 20 RQD C2 H SING N N 21 RQD N H1 SING N N 22 RQD N H2 SING N N 23 RQD C H5 SING N N 24 RQD C H4 SING N N 25 RQD C H6 SING N N 26 # # 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 RQD SMILES ACDLabs 12.01 "c1(ccc(F)cc1)CC(N)C(OC)=O" RQD InChI InChI 1.03 "InChI=1S/C10H12FNO2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3/t9-/m0/s1" RQD InChIKey InChI 1.03 NCSHKOSBEYDZFY-VIFPVBQESA-N RQD SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@H](N)Cc1ccc(F)cc1" RQD SMILES CACTVS 3.385 "COC(=O)[CH](N)Cc1ccc(F)cc1" RQD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)[C@H](Cc1ccc(cc1)F)N" RQD SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)C(Cc1ccc(cc1)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 RQD "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 4-fluoro-L-phenylalaninate" RQD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl (2~{S})-2-azanyl-3-(4-fluorophenyl)propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RQD "Create component" 2020-02-20 RCSB RQD "Initial release" 2020-06-03 RCSB ##