data_R9D
# 
_chem_comp.id                                    R9D 
_chem_comp.name                                  "methyl 4-fluoro-D-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                     2020-02-10 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                     R9D 
_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        5RBV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
R9D C4  C1  C 0 1 Y N N N N N 27.336 3.117 59.321 0.888  -0.146 -0.500 C4  R9D 1  
R9D C5  C2  C 0 1 Y N N N N N 26.077 3.566 58.972 1.638  1.003  -0.666 C5  R9D 2  
R9D C6  C3  C 0 1 Y N N N N N 24.953 3.129 59.643 2.988  0.997  -0.368 C6  R9D 3  
R9D C7  C4  C 0 1 Y N N N N N 25.114 2.240 60.674 3.589  -0.161 0.096  C7  R9D 4  
R9D C8  C5  C 0 1 Y N N N N N 26.329 1.769 61.057 2.837  -1.311 0.262  C8  R9D 5  
R9D C9  C6  C 0 1 Y N N N N N 27.442 2.197 60.353 1.487  -1.303 -0.036 C9  R9D 6  
R9D F   F1  F 0 1 N N N N N N 24.010 1.768 61.308 4.908  -0.168 0.386  F   R9D 7  
R9D C3  C7  C 0 1 N N N N N N 28.565 3.591 58.582 -0.585 -0.137 -0.818 C3  R9D 8  
R9D C2  C8  C 0 1 N N R N N N 29.367 4.640 59.348 -1.374 0.260  0.431  C2  R9D 9  
R9D N   N1  N 0 1 N N N N N N 30.766 4.715 58.836 -1.047 1.644  0.799  N   R9D 10 
R9D C1  C9  C 0 1 N N N N N N 28.588 5.907 59.070 -2.850 0.151  0.148  C1  R9D 11 
R9D O1  O1  O 0 1 N N N N N N 28.577 6.417 57.980 -3.490 1.142  -0.114 O1  R9D 12 
R9D O   O2  O 0 1 N N N N N N 27.893 6.352 60.096 -3.454 -1.047 0.187  O   R9D 13 
R9D C   C10 C 0 1 N N N N N N 28.522 7.435 60.826 -4.878 -1.077 -0.096 C   R9D 14 
R9D H1  H1  H 0 1 N N N N N N 25.971 4.271 58.161 1.170  1.906  -1.028 H1  R9D 15 
R9D H2  H2  H 0 1 N N N N N N 23.970 3.479 59.363 3.574  1.895  -0.498 H2  R9D 16 
R9D H3  H3  H 0 1 N N N N N N 26.424 1.082 61.885 3.304  -2.215 0.623  H3  R9D 17 
R9D H4  H4  H 0 1 N N N N N N 28.414 1.806 60.614 0.900  -2.200 0.093  H4  R9D 18 
R9D H5  H5  H 0 1 N N N N N N 29.215 2.724 58.395 -0.779 0.582  -1.614 H5  R9D 19 
R9D H6  H6  H 0 1 N N N N N N 28.249 4.026 57.623 -0.893 -1.130 -1.143 H6  R9D 20 
R9D H7  H7  H 0 1 N N N N N N 29.359 4.413 60.424 -1.111 -0.406 1.253  H7  R9D 21 
R9D H8  H8  H 0 1 N N N N N N 31.273 5.407 59.350 -1.281 2.281  0.052  H8  R9D 22 
R9D H9  H9  H 0 1 N N N N N N 31.210 3.826 58.947 -1.506 1.908  1.657  H9  R9D 23 
R9D H11 H11 H 0 1 N N N N N N 27.874 7.740 61.661 -5.406 -0.459 0.631  H11 R9D 24 
R9D H12 H12 H 0 1 N N N N N N 29.492 7.097 61.220 -5.057 -0.691 -1.099 H12 R9D 25 
R9D H13 H13 H 0 1 N N N N N N 28.678 8.290 60.151 -5.240 -2.103 -0.031 H13 R9D 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 
R9D O1 C1  DOUB N N 1  
R9D C3 C4  SING N N 2  
R9D C3 C2  SING N N 3  
R9D N  C2  SING N N 4  
R9D C5 C4  DOUB Y N 5  
R9D C5 C6  SING Y N 6  
R9D C1 C2  SING N N 7  
R9D C1 O   SING N N 8  
R9D C4 C9  SING Y N 9  
R9D C6 C7  DOUB Y N 10 
R9D O  C   SING N N 11 
R9D C9 C8  DOUB Y N 12 
R9D C7 C8  SING Y N 13 
R9D C7 F   SING N N 14 
R9D C5 H1  SING N N 15 
R9D C6 H2  SING N N 16 
R9D C8 H3  SING N N 17 
R9D C9 H4  SING N N 18 
R9D C3 H5  SING N N 19 
R9D C3 H6  SING N N 20 
R9D C2 H7  SING N N 21 
R9D N  H8  SING N N 22 
R9D N  H9  SING N N 23 
R9D C  H11 SING N N 24 
R9D C  H12 SING N N 25 
R9D C  H13 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 
R9D SMILES           ACDLabs              12.01 "c1(ccc(cc1)F)CC(N)C(OC)=O"                                                            
R9D 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-/m1/s1" 
R9D InChIKey         InChI                1.03  NCSHKOSBEYDZFY-SECBINFHSA-N                                                            
R9D SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@H](N)Cc1ccc(F)cc1"                                                          
R9D SMILES           CACTVS               3.385 "COC(=O)[CH](N)Cc1ccc(F)cc1"                                                           
R9D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)[C@@H](Cc1ccc(cc1)F)N"                                                         
R9D 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 
R9D "SYSTEMATIC NAME" ACDLabs              12.01 "methyl 4-fluoro-D-phenylalaninate"                    
R9D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl (2~{R})-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 
R9D "Create component"              2020-02-10 RCSB 
R9D "Modify model coordinates code" 2020-03-19 RCSB 
R9D "Initial release"               2025-05-21 RCSB 
# 
