data_A1EIZ
# 
_chem_comp.id                                    A1EIZ 
_chem_comp.name                                  "(1R)-1-(2-chlorophenyl)-2,2,2-tris(fluoranyl)ethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 Cl F3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethan-1-ol" 
_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                        210.581 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EIZ 
_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        9KWM 
_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 
A1EIZ C01 C1  C  0 1 Y N N N N N -22.218 -27.415 -27.762 1.373  -0.622 0.134  C01 A1EIZ 1  
A1EIZ C02 C2  C  0 1 Y N N N N N -21.278 -28.237 -28.366 2.671  -0.431 -0.305 C02 A1EIZ 2  
A1EIZ C03 C3  C  0 1 Y N N N N N -20.949 -28.028 -29.684 3.154  0.849  -0.500 C03 A1EIZ 3  
A1EIZ C04 C4  C  0 1 Y N N N N N -21.550 -27.014 -30.396 2.339  1.939  -0.257 C04 A1EIZ 4  
A1EIZ C05 C5  C  0 1 Y N N N N N -22.489 -26.197 -29.788 1.042  1.750  0.181  C05 A1EIZ 5  
A1EIZ C06 C6  C  0 1 Y N N N N N -22.850 -26.379 -28.454 0.557  0.470  0.371  C06 A1EIZ 6  
A1EIZ C07 C7  C  0 1 N N R N N N -23.882 -25.477 -27.798 -0.858 0.263  0.849  C07 A1EIZ 7  
A1EIZ C09 C8  C  0 1 N N N N N N -24.873 -24.882 -28.789 -1.775 0.038  -0.355 C09 A1EIZ 8  
A1EIZ F10 F1  F  0 1 N N N N N N -25.861 -24.170 -28.233 -1.351 -1.093 -1.060 F10 A1EIZ 9  
A1EIZ F11 F2  F  0 1 N N N N N N -24.271 -24.059 -29.653 -3.088 -0.153 0.088  F11 A1EIZ 10 
A1EIZ F12 F3  F  0 1 N N N N N N -25.448 -25.850 -29.506 -1.725 1.156  -1.194 F12 A1EIZ 11 
A1EIZ O08 O1  O  0 1 N N N N N N -23.214 -24.400 -27.193 -1.291 1.419  1.569  O08 A1EIZ 12 
A1EIZ CL1 CL1 CL 0 0 N N N N N N -22.601 -27.727 -26.090 0.766  -2.230 0.380  CL1 A1EIZ 13 
A1EIZ H1  H1  H  0 1 N N N N N N -20.809 -29.033 -27.806 3.308  -1.283 -0.493 H1  A1EIZ 14 
A1EIZ H2  H2  H  0 1 N N N N N N -20.217 -28.661 -30.163 4.167  0.997  -0.842 H2  A1EIZ 15 
A1EIZ H3  H3  H  0 1 N N N N N N -21.288 -26.855 -31.432 2.718  2.940  -0.406 H3  A1EIZ 16 
A1EIZ H4  H4  H  0 1 N N N N N N -22.950 -25.404 -30.358 0.406  2.602  0.370  H4  A1EIZ 17 
A1EIZ H5  H5  H  0 1 N N N N N N -24.436 -26.058 -27.046 -0.897 -0.608 1.503  H5  A1EIZ 18 
A1EIZ H6  H6  H  0 1 N N N N N N -22.583 -24.731 -26.564 -1.282 2.233  1.047  H6  A1EIZ 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 
A1EIZ C04 C05 DOUB Y N 1  
A1EIZ C04 C03 SING Y N 2  
A1EIZ C05 C06 SING Y N 3  
A1EIZ C03 C02 DOUB Y N 4  
A1EIZ F11 C09 SING N N 5  
A1EIZ F12 C09 SING N N 6  
A1EIZ C09 F10 SING N N 7  
A1EIZ C09 C07 SING N N 8  
A1EIZ C06 C07 SING N N 9  
A1EIZ C06 C01 DOUB Y N 10 
A1EIZ C02 C01 SING Y N 11 
A1EIZ C07 O08 SING N N 12 
A1EIZ C01 CL1 SING N N 13 
A1EIZ C02 H1  SING N N 14 
A1EIZ C03 H2  SING N N 15 
A1EIZ C04 H3  SING N N 16 
A1EIZ C05 H4  SING N N 17 
A1EIZ C07 H5  SING N N 18 
A1EIZ O08 H6  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 
A1EIZ InChI            InChI                1.06  "InChI=1S/C8H6ClF3O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4,7,13H/t7-/m1/s1" 
A1EIZ InChIKey         InChI                1.06  HCCWDTPILJKWCQ-SSDOTTSWSA-N                                                
A1EIZ SMILES_CANONICAL CACTVS               3.385 "O[C@H](c1ccccc1Cl)C(F)(F)F"                                               
A1EIZ SMILES           CACTVS               3.385 "O[CH](c1ccccc1Cl)C(F)(F)F"                                                
A1EIZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)[C@H](C(F)(F)F)O)Cl"                                           
A1EIZ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(C(F)(F)F)O)Cl"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1EIZ 
_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-(2-chlorophenyl)-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 
A1EIZ "Create component" 2025-01-02 PDBC 
A1EIZ "Initial release"  2025-01-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EIZ 
_pdbx_chem_comp_synonyms.name         "(1R)-1-(2-chlorophenyl)-2,2,2-trifluoroethan-1-ol" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EIZ 
_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      ? 
# 
