data_CXJ
# 
_chem_comp.id                                    CXJ 
_chem_comp.name                                  "(2S)-(3,5-difluorophenyl)(hydroxy)acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 F2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-10-05 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        188.128 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CXJ 
_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        6B7I 
_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 
CXJ C7 C1 C 0 1 Y N N 8.529  22.501 26.203 -0.653 1.218  -0.457 C7 CXJ 1  
CXJ C4 C2 C 0 1 Y N N 10.611 22.334 28.089 -1.626 -1.276 0.243  C4 CXJ 2  
CXJ C5 C3 C 0 1 Y N N 9.747  23.319 28.199 -2.472 -0.181 0.238  C5 CXJ 3  
CXJ C6 C4 C 0 1 Y N N 8.634  23.374 27.170 -1.986 1.067  -0.112 C6 CXJ 4  
CXJ C3 C5 C 0 1 Y N N 10.540 21.287 26.982 -0.296 -1.125 -0.112 C3 CXJ 5  
CXJ C2 C6 C 0 1 Y N N 9.557  21.373 26.092 0.190  0.123  -0.457 C2 CXJ 6  
CXJ C1 C7 C 0 1 N N N 8.407  19.318 25.424 2.479  0.348  0.418  C1 CXJ 7  
CXJ F1 F1 F 0 1 N N N 7.696  24.362 27.231 -2.810 2.137  -0.117 F1 CXJ 8  
CXJ F  F2 F 0 1 N N N 11.631 22.222 28.989 -2.098 -2.492 0.594  F  CXJ 9  
CXJ C  C8 C 0 1 N N S 9.419  20.356 24.967 1.640  0.288  -0.832 C  CXJ 10 
CXJ O  O1 O 0 1 N N N 8.939  20.985 23.813 2.054  -0.822 -1.632 O  CXJ 11 
CXJ O1 O2 O 0 1 N N N 8.805  18.311 26.070 2.335  1.371  1.274  O1 CXJ 12 
CXJ O2 O3 O 0 1 N N N 7.189  19.491 25.152 3.281  -0.526 0.649  O2 CXJ 13 
CXJ H5 H1 H 0 1 N N N 7.723  22.575 25.488 -0.273 2.191  -0.730 H5 CXJ 14 
CXJ H4 H2 H 0 1 N N N 9.826  24.055 28.986 -3.510 -0.298 0.514  H4 CXJ 15 
CXJ H3 H3 H 0 1 N N N 11.271 20.495 26.923 0.364  -1.979 -0.108 H3 CXJ 16 
CXJ H1 H4 H 0 1 N N N 10.390 19.871 24.786 1.765  1.211  -1.399 H1 CXJ 17 
CXJ H  H5 H 0 1 N N N 8.023  20.766 23.690 1.970  -1.678 -1.190 H  CXJ 18 
CXJ H2 H6 H 0 1 N N N 8.062  17.761 26.289 2.896  1.366  2.062  H2 CXJ 19 
# 
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 
CXJ O  C  SING N N 1  
CXJ C  C1 SING N N 2  
CXJ C  C2 SING N N 3  
CXJ O2 C1 DOUB N N 4  
CXJ C1 O1 SING N N 5  
CXJ C2 C7 DOUB Y N 6  
CXJ C2 C3 SING Y N 7  
CXJ C7 C6 SING Y N 8  
CXJ C3 C4 DOUB Y N 9  
CXJ C6 F1 SING N N 10 
CXJ C6 C5 DOUB Y N 11 
CXJ C4 C5 SING Y N 12 
CXJ C4 F  SING N N 13 
CXJ C7 H5 SING N N 14 
CXJ C5 H4 SING N N 15 
CXJ C3 H3 SING N N 16 
CXJ C  H1 SING N N 17 
CXJ O  H  SING N N 18 
CXJ O1 H2 SING N N 19 
# 
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 
CXJ SMILES           ACDLabs              12.01 "c1c(cc(F)cc1C(C(O)=O)O)F"                                                          
CXJ InChI            InChI                1.03  "InChI=1S/C8H6F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13)/t7-/m0/s1" 
CXJ InChIKey         InChI                1.03  PHMLPPFFMSRWBK-ZETCQYMHSA-N                                                         
CXJ SMILES_CANONICAL CACTVS               3.385 "O[C@H](C(O)=O)c1cc(F)cc(F)c1"                                                      
CXJ SMILES           CACTVS               3.385 "O[CH](C(O)=O)c1cc(F)cc(F)c1"                                                       
CXJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(cc1F)F)[C@@H](C(=O)O)O"                                                     
CXJ SMILES           "OpenEye OEToolkits" 2.0.6 "c1c(cc(cc1F)F)C(C(=O)O)O"                                                          
# 
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 
CXJ "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-(3,5-difluorophenyl)(hydroxy)acetic acid"                 
CXJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-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 
CXJ "Create component" 2017-10-05 RCSB 
CXJ "Initial release"  2018-10-10 RCSB 
#