data_QXO
# 
_chem_comp.id                                    QXO 
_chem_comp.name                                  "2-(6-fluoranylindol-1-yl)ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 F N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-(6-fluoro-1H-indol-1-yl)acetic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-16 
_chem_comp.pdbx_modified_date                    2023-11-10 
_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                        193.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QXO 
_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        8BJL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
QXO C  C1  C 0 1 N N N N N N 85.564 4.386 65.448 2.704  -0.666 -0.201 C  QXO 1  
QXO F  F1  F 0 1 N N N N N N 81.533 3.850 69.552 -2.852 -2.319 0.148  F  QXO 2  
QXO N  N1  N 0 1 Y N N N N N 84.679 6.289 66.736 0.908  0.790  0.537  N  QXO 3  
QXO O  O1  O 0 1 N N N N N N 86.653 3.801 65.018 3.769  -1.464 -0.026 O  QXO 4  
QXO C1 C2  C 0 1 N N N N N N 85.811 5.385 66.553 2.036  -0.027 0.990  C1 QXO 5  
QXO O1 O2  O 0 1 N N N N N N 84.460 4.154 65.016 2.283  -0.455 -1.314 O1 QXO 6  
QXO C2 C3  C 0 1 Y N N N N N 84.557 7.548 66.190 0.961  2.135  0.287  C2 QXO 7  
QXO C3 C4  C 0 1 Y N N N N N 83.384 8.107 66.558 -0.242 2.573  -0.116 C3 QXO 8  
QXO C4 C5  C 0 1 Y N N N N N 82.707 7.159 67.390 -1.139 1.414  -0.125 C4 QXO 9  
QXO C5 C6  C 0 1 Y N N N N N 83.538 6.028 67.479 -0.363 0.319  0.294  C5 QXO 10 
QXO C6 C7  C 0 1 Y N N N N N 83.167 4.902 68.210 -0.950 -0.940 0.382  C6 QXO 11 
QXO C7 C8  C 0 1 Y N N N N N 81.946 4.953 68.854 -2.283 -1.097 0.063  C7 QXO 12 
QXO C8 C9  C 0 1 Y N N N N N 81.105 6.042 68.813 -3.046 -0.009 -0.347 C8 QXO 13 
QXO C9 C10 C 0 1 Y N N N N N 81.490 7.148 68.075 -2.486 1.233  -0.446 C9 QXO 14 
QXO H1 H1  H 0 1 N N N N N N 86.431 3.184 64.331 4.163  -1.850 -0.820 H1 QXO 15 
QXO H2 H2  H 0 1 N N N N N N 85.986 4.840 67.492 1.675  -0.804 1.664  H2 QXO 16 
QXO H3 H3  H 0 1 N N N N N N 86.703 5.979 66.302 2.754  0.603  1.514  H3 QXO 17 
QXO H4 H4  H 0 1 N N N N N N 85.294 8.021 65.558 1.840  2.752  0.398  H4 QXO 18 
QXO H5 H5  H 0 1 N N N N N N 83.024 9.086 66.277 -0.500 3.587  -0.383 H5 QXO 19 
QXO H6 H6  H 0 1 N N N N N N 83.803 4.031 68.270 -0.365 -1.790 0.698  H6 QXO 20 
QXO H7 H7  H 0 1 N N N N N N 80.165 6.034 69.345 -4.088 -0.148 -0.594 H7 QXO 21 
QXO H8 H8  H 0 1 N N N N N N 80.843 8.011 68.028 -3.084 2.072  -0.768 H8 QXO 22 
# 
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 
QXO O1 C  DOUB N N 1  
QXO O  C  SING N N 2  
QXO C  C1 SING N N 3  
QXO C2 C3 DOUB Y N 4  
QXO C2 N  SING Y N 5  
QXO C1 N  SING N N 6  
QXO C3 C4 SING Y N 7  
QXO N  C5 SING Y N 8  
QXO C4 C5 DOUB Y N 9  
QXO C4 C9 SING Y N 10 
QXO C5 C6 SING Y N 11 
QXO C9 C8 DOUB Y N 12 
QXO C6 C7 DOUB Y N 13 
QXO C8 C7 SING Y N 14 
QXO C7 F  SING N N 15 
QXO O  H1 SING N N 16 
QXO C1 H2 SING N N 17 
QXO C1 H3 SING N N 18 
QXO C2 H4 SING N N 19 
QXO C3 H5 SING N N 20 
QXO C6 H6 SING N N 21 
QXO C8 H7 SING N N 22 
QXO C9 H8 SING N N 23 
# 
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 
QXO InChI            InChI                1.06  "InChI=1S/C10H8FNO2/c11-8-2-1-7-3-4-12(6-10(13)14)9(7)5-8/h1-5H,6H2,(H,13,14)" 
QXO InChIKey         InChI                1.06  UVPVRQIYZWPBEJ-UHFFFAOYSA-N                                                    
QXO SMILES_CANONICAL CACTVS               3.385 "OC(=O)Cn1ccc2ccc(F)cc12"                                                      
QXO SMILES           CACTVS               3.385 "OC(=O)Cn1ccc2ccc(F)cc12"                                                      
QXO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1ccn2CC(=O)O)F"                                                      
QXO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1ccn2CC(=O)O)F"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           QXO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-(6-fluoranylindol-1-yl)ethanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      QXO 
_pdbx_chem_comp_synonyms.name         "2-(6-fluoro-1H-indol-1-yl)acetic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QXO "Create component" 2022-11-16 PDBE 
QXO "Modify formula"   2023-05-15 PDBE 
QXO "Initial release"  2023-11-15 RCSB 
# 
