data_9RH
# 
_chem_comp.id                                    9RH 
_chem_comp.name                                  "2,2,2-trifluoromethyl acetophenone hydrate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 F3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-03 
_chem_comp.pdbx_modified_date                    2018-05-11 
_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                        192.135 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9RH 
_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        5OCM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9RH O1 O1 O 0 1 N N N 66.889 -45.759 29.735 0.973  1.153  1.527  O1 9RH 1  
9RH C1 C1 C 0 1 N N N 66.141 -45.767 30.925 0.691  -0.007 0.741  C1 9RH 2  
9RH O2 O2 O 0 1 N N N 65.910 -47.073 31.412 0.973  -1.180 1.507  O2 9RH 3  
9RH C2 C2 C 0 1 Y N N 64.829 -44.977 30.850 -0.763 -0.003 0.344  C2 9RH 4  
9RH C3 C3 C 0 1 Y N N 64.391 -44.422 29.657 -1.431 -1.198 0.157  C3 9RH 5  
9RH C4 C4 C 0 1 Y N N 63.161 -43.785 29.578 -2.765 -1.195 -0.207 C4 9RH 6  
9RH C5 C5 C 0 1 Y N N 62.390 -43.634 30.707 -3.430 0.004  -0.384 C5 9RH 7  
9RH C6 C6 C 0 1 Y N N 62.807 -44.166 31.894 -2.762 1.199  -0.197 C6 9RH 8  
9RH C7 C7 C 0 1 Y N N 64.026 -44.843 31.965 -1.429 1.196  0.173  C7 9RH 9  
9RH C8 C8 C 0 1 N N N 67.147 -45.053 31.785 1.563  0.004  -0.516 C8 9RH 10 
9RH F1 F1 F 0 1 N N N 68.326 -45.734 31.789 2.912  0.001  -0.147 F1 9RH 11 
9RH F2 F2 F 0 1 N N N 66.662 -44.936 33.035 1.286  -1.132 -1.285 F2 9RH 12 
9RH F3 F3 F 0 1 N N N 67.356 -43.817 31.302 1.287  1.153  -1.265 F3 9RH 13 
9RH H1 H1 H 0 1 N N N 67.683 -46.266 29.856 0.804  1.989  1.069  H1 9RH 14 
9RH H2 H2 H 0 1 N N N 65.403 -47.027 32.214 0.804  -2.007 1.035  H2 9RH 15 
9RH H3 H3 H 0 1 N N N 65.015 -44.486 28.778 -0.912 -2.135 0.296  H3 9RH 16 
9RH H4 H4 H 0 1 N N N 62.809 -43.407 28.629 -3.287 -2.129 -0.354 H4 9RH 17 
9RH H5 H5 H 0 1 N N N 61.455 -43.095 30.655 -4.471 0.007  -0.670 H5 9RH 18 
9RH H6 H6 H 0 1 N N N 62.194 -44.063 32.777 -3.281 2.136  -0.335 H6 9RH 19 
9RH H7 H7 H 0 1 N N N 64.345 -45.268 32.905 -0.908 2.130  0.323  H7 9RH 20 
# 
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 
9RH C4 C3 DOUB Y N 1  
9RH C4 C5 SING Y N 2  
9RH C3 C2 SING Y N 3  
9RH O1 C1 SING N N 4  
9RH C5 C6 DOUB Y N 5  
9RH C2 C1 SING N N 6  
9RH C2 C7 DOUB Y N 7  
9RH C1 O2 SING N N 8  
9RH C1 C8 SING N N 9  
9RH F3 C8 SING N N 10 
9RH C8 F1 SING N N 11 
9RH C8 F2 SING N N 12 
9RH C6 C7 SING Y N 13 
9RH O1 H1 SING N N 14 
9RH O2 H2 SING N N 15 
9RH C3 H3 SING N N 16 
9RH C4 H4 SING N N 17 
9RH C5 H5 SING N N 18 
9RH C6 H6 SING N N 19 
9RH C7 H7 SING N N 20 
# 
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 
9RH InChI            InChI                1.03  "InChI=1S/C8H7F3O2/c9-8(10,11)7(12,13)6-4-2-1-3-5-6/h1-5,12-13H" 
9RH InChIKey         InChI                1.03  APDULARNYREANX-UHFFFAOYSA-N                                      
9RH SMILES_CANONICAL CACTVS               3.385 "OC(O)(c1ccccc1)C(F)(F)F"                                        
9RH SMILES           CACTVS               3.385 "OC(O)(c1ccccc1)C(F)(F)F"                                        
9RH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(C(F)(F)F)(O)O"                                      
9RH SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(C(F)(F)F)(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 
9RH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,2,2-tris(fluoranyl)-1-phenyl-ethane-1,1-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9RH "Create component" 2017-07-03 EBI  
9RH "Initial release"  2018-05-16 RCSB 
# 
