data_A1EIY
# 
_chem_comp.id                                    A1EIY 
_chem_comp.name                                  "(1R)-1-(3,4-dichlorophenyl)-2,2,2-tris(fluoranyl)ethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 Cl2 F3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(R)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethanol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-02 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        245.026 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EIY 
_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        9KWL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1EIY C01  C1  C  0 1 Y N N N N N -20.487 -37.599 18.759 0.182  -0.725 -0.354 C01  A1EIY 1  
A1EIY C02  C2  C  0 1 Y N N N N N -20.210 -36.391 18.152 1.529  -0.548 -0.093 C02  A1EIY 2  
A1EIY C03  C3  C  0 1 Y N N N N N -20.487 -36.194 16.810 2.074  0.725  -0.104 C03  A1EIY 3  
A1EIY C04  C4  C  0 1 Y N N N N N -21.048 -37.210 16.062 1.271  1.818  -0.375 C04  A1EIY 4  
A1EIY C05  C5  C  0 1 Y N N N N N -21.329 -38.419 16.669 -0.075 1.640  -0.636 C05  A1EIY 5  
A1EIY C06  C6  C  0 1 Y N N N N N -21.054 -38.628 18.019 -0.618 0.368  -0.630 C06  A1EIY 6  
A1EIY C07  C7  C  0 1 N N R N N N -21.338 -39.956 18.688 -2.085 0.176  -0.914 C07  A1EIY 7  
A1EIY C09  C8  C  0 1 N N N N N N -21.322 -41.092 17.676 -2.857 0.116  0.406  C09  A1EIY 8  
A1EIY F10  F1  F  0 1 N N N N N N -22.304 -40.976 16.775 -4.219 -0.063 0.143  F10  A1EIY 9  
A1EIY F11  F2  F  0 1 N N N N N N -20.170 -41.099 16.997 -2.385 -0.955 1.173  F11  A1EIY 10 
A1EIY F12  F3  F  0 1 N N N N N N -21.454 -42.294 18.249 -2.671 1.311  1.110  F12  A1EIY 11 
A1EIY O08  O1  O  0 1 N N N N N N -22.567 -39.861 19.367 -2.275 -1.045 -1.632 O08  A1EIY 12 
A1EIY CL13 CL1 CL 0 0 N N N N N N -19.516 -35.143 19.101 2.535  -1.921 0.248  CL13 A1EIY 13 
A1EIY CL14 CL2 CL 0 0 N N N N N N -20.144 -34.683 16.052 3.764  0.948  0.223  CL14 A1EIY 14 
A1EIY H1   H1  H  0 1 N N N N N N -20.264 -37.743 19.806 -0.244 -1.717 -0.346 H1   A1EIY 15 
A1EIY H2   H2  H  0 1 N N N N N N -21.265 -37.061 15.014 1.695  2.811  -0.380 H2   A1EIY 16 
A1EIY H3   H3  H  0 1 N N N N N N -21.769 -39.215 16.087 -0.701 2.494  -0.847 H3   A1EIY 17 
A1EIY H4   H4  H  0 1 N N N N N N -20.535 -40.145 19.416 -2.453 1.010  -1.511 H4   A1EIY 18 
A1EIY H5   H5  H  0 1 N N N N N N -22.532 -39.141 19.986 -1.970 -1.831 -1.159 H5   A1EIY 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 
A1EIY CL14 C03  SING N N 1  
A1EIY C04  C05  DOUB Y N 2  
A1EIY C04  C03  SING Y N 3  
A1EIY C05  C06  SING Y N 4  
A1EIY F10  C09  SING N N 5  
A1EIY C03  C02  DOUB Y N 6  
A1EIY F11  C09  SING N N 7  
A1EIY C09  F12  SING N N 8  
A1EIY C09  C07  SING N N 9  
A1EIY C06  C07  SING N N 10 
A1EIY C06  C01  DOUB Y N 11 
A1EIY C02  C01  SING Y N 12 
A1EIY C02  CL13 SING N N 13 
A1EIY C07  O08  SING N N 14 
A1EIY C01  H1   SING N N 15 
A1EIY C04  H2   SING N N 16 
A1EIY C05  H3   SING N N 17 
A1EIY C07  H4   SING N N 18 
A1EIY O08  H5   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 
A1EIY InChI            InChI                1.06  "InChI=1S/C8H5Cl2F3O/c9-5-2-1-4(3-6(5)10)7(14)8(11,12)13/h1-3,7,14H/t7-/m1/s1" 
A1EIY InChIKey         InChI                1.06  GOCHXDOXYWWSKG-SSDOTTSWSA-N                                                    
A1EIY SMILES_CANONICAL CACTVS               3.385 "O[C@H](c1ccc(Cl)c(Cl)c1)C(F)(F)F"                                             
A1EIY SMILES           CACTVS               3.385 "O[CH](c1ccc(Cl)c(Cl)c1)C(F)(F)F"                                              
A1EIY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1[C@H](C(F)(F)F)O)Cl)Cl"                                             
A1EIY SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C(C(F)(F)F)O)Cl)Cl"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1EIY 
_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        "(1~{R})-1-(3,4-dichlorophenyl)-2,2,2-tris(fluoranyl)ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EIY "Create component" 2025-01-02 PDBC 
A1EIY "Initial release"  2025-01-29 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EIY 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C07 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EIY 
_pdbx_chem_comp_synonyms.name         "(R)-1-(3,4-dichlorophenyl)-2,2,2-trifluoroethanol" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
