data_Q6X
# 
_chem_comp.id                                    Q6X 
_chem_comp.name                                  "N-(4-fluorobenzoyl)-N-methylglycine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 F N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-01 
_chem_comp.pdbx_modified_date                    2023-12-15 
_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                        211.190 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q6X 
_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        5SO8 
_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.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 
Q6X C4 C1  C 0 1 Y N N N N N -49.734 -7.273 36.468 0.896  -0.205 -0.405 C4 Q6X 1  
Q6X C5 C2  C 0 1 Y N N N N N -48.678 -8.056 35.946 1.561  1.022  -0.461 C5 Q6X 2  
Q6X C6 C3  C 0 1 Y N N N N N -48.851 -8.720 34.731 2.894  1.097  -0.118 C6 Q6X 3  
Q6X C7 C4  C 0 1 Y N N N N N -50.094 -8.598 34.061 3.575  -0.043 0.282  C7 Q6X 4  
Q6X C8 C5  C 0 1 Y N N N N N -51.150 -7.816 34.584 2.920  -1.263 0.339  C8 Q6X 5  
Q6X N  N1  N 0 1 N N N N N N -49.178 -7.039 38.905 -1.382 0.688  -0.418 N  Q6X 6  
Q6X C  C6  C 0 1 N N N N N N -49.311 -8.498 39.138 -0.875 1.891  0.247  C  Q6X 7  
Q6X O  O1  O 0 1 N N N N N N -49.626 -4.719 41.627 -2.840 -0.445 1.441  O  Q6X 8  
Q6X C1 C7  C 0 1 N N N N N N -48.675 -6.196 40.011 -2.815 0.552  -0.693 C1 Q6X 9  
Q6X C2 C8  C 0 1 N N N N N N -49.815 -5.569 40.783 -3.489 -0.117 0.477  C2 Q6X 10 
Q6X C3 C9  C 0 1 N N N N N N -49.505 -6.430 37.679 -0.530 -0.293 -0.777 C3 Q6X 11 
Q6X C9 C10 C 0 1 Y N N N N N -50.960 -7.170 35.798 1.587  -1.350 -0.001 C9 Q6X 12 
Q6X F  F1  F 0 1 N N N N N N -50.298 -9.294 32.931 4.881  0.037  0.616  F  Q6X 13 
Q6X O1 O2  O 0 1 N N N N N N -51.097 -5.946 40.579 -4.811 -0.347 0.447  O1 Q6X 14 
Q6X O2 O3  O 0 1 N N N N N N -49.571 -5.212 37.606 -0.937 -1.250 -1.407 O2 Q6X 15 
Q6X H6 H1  H 0 1 N N N N N N -47.745 -8.139 36.484 1.032  1.910  -0.773 H6 Q6X 16 
Q6X H7 H2  H 0 1 N N N N N N -48.054 -9.315 34.310 3.409  2.045  -0.161 H7 Q6X 17 
Q6X H8 H3  H 0 1 N N N N N N -52.084 -7.723 34.050 3.455  -2.148 0.651  H8 Q6X 18 
Q6X H1 H4  H 0 1 N N N N N N -49.694 -8.982 38.228 -0.547 2.610  -0.504 H1 Q6X 19 
Q6X H  H5  H 0 1 N N N N N N -48.327 -8.920 39.391 -1.667 2.333  0.851  H  Q6X 20 
Q6X H2 H6  H 0 1 N N N N N N -50.010 -8.674 39.969 -0.034 1.625  0.888  H2 Q6X 21 
Q6X H3 H7  H 0 1 N N N N N N -48.079 -6.819 40.694 -3.250 1.539  -0.849 H3 Q6X 22 
Q6X H4 H8  H 0 1 N N N N N N -48.042 -5.398 39.595 -2.957 -0.053 -1.589 H4 Q6X 23 
Q6X H9 H9  H 0 1 N N N N N N -51.760 -6.586 36.228 1.078  -2.301 0.044  H9 Q6X 24 
Q6X H5 H10 H 0 1 N N N N N N -51.668 -5.457 41.161 -5.199 -0.778 1.221  H5 Q6X 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 
Q6X C  N  SING N N 1  
Q6X C1 N  SING N N 2  
Q6X C2 C1 SING N N 3  
Q6X O  C2 DOUB N N 4  
Q6X O1 C2 SING N N 5  
Q6X N  C3 SING N N 6  
Q6X O2 C3 DOUB N N 7  
Q6X C3 C4 SING N N 8  
Q6X C4 C5 SING Y N 9  
Q6X C5 C6 DOUB Y N 10 
Q6X C6 C7 SING Y N 11 
Q6X C7 F  SING N N 12 
Q6X C8 C7 DOUB Y N 13 
Q6X C9 C8 SING Y N 14 
Q6X C4 C9 DOUB Y N 15 
Q6X C5 H6 SING N N 16 
Q6X C6 H7 SING N N 17 
Q6X C8 H8 SING N N 18 
Q6X C  H1 SING N N 19 
Q6X C  H  SING N N 20 
Q6X C  H2 SING N N 21 
Q6X C1 H3 SING N N 22 
Q6X C1 H4 SING N N 23 
Q6X C9 H9 SING N N 24 
Q6X O1 H5 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 
Q6X SMILES           ACDLabs              12.01 "O=C(c1ccc(F)cc1)N(C)CC(=O)O"                                                        
Q6X InChI            InChI                1.03  "InChI=1S/C10H10FNO3/c1-12(6-9(13)14)10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,13,14)" 
Q6X InChIKey         InChI                1.03  YSKWGOCVDOEFKF-UHFFFAOYSA-N                                                          
Q6X SMILES_CANONICAL CACTVS               3.385 "CN(CC(O)=O)C(=O)c1ccc(F)cc1"                                                        
Q6X SMILES           CACTVS               3.385 "CN(CC(O)=O)C(=O)c1ccc(F)cc1"                                                        
Q6X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CC(=O)O)C(=O)c1ccc(cc1)F"                                                        
Q6X SMILES           "OpenEye OEToolkits" 2.0.7 "CN(CC(=O)O)C(=O)c1ccc(cc1)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 
Q6X "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-fluorobenzoyl)-N-methylglycine"                    
Q6X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4-fluorophenyl)carbonyl-methyl-amino]ethanoic 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 
Q6X "Create component" 2022-06-01 RCSB 
Q6X "Initial release"  2023-12-20 RCSB 
# 
