data_8FH
# 
_chem_comp.id                                    8FH 
_chem_comp.name                                  2,2,2-tris-chloroethanol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H3 Cl3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-05 
_chem_comp.pdbx_modified_date                    2018-05-25 
_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                        149.404 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8FH 
_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        5N12 
_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 
8FH O01  O1  O  0 1 N N N 30.307 210.601 -181.676 2.153  0.000  1.006  O01  8FH 1 
8FH C02  C1  C  0 1 N N N 31.527 209.982 -181.385 0.773  0.000  1.379  C02  8FH 2 
8FH C03  C2  C  0 1 N N N 32.593 210.581 -182.306 -0.096 0.000  0.120  C03  8FH 3 
8FH CL1  CL1 CL 0 0 N N N 32.842 212.321 -182.018 -1.836 0.000  0.591  CL1  8FH 4 
8FH CL2  CL2 CL 0 0 N N N 32.022 210.403 -183.985 0.262  1.472  -0.858 CL2  8FH 5 
8FH CL3  CL3 CL 0 0 N N N 34.186 209.822 -182.033 0.262  -1.472 -0.857 CL3  8FH 6 
8FH H011 H1  H  0 0 N N N 29.629 210.244 -181.115 2.763  0.000  1.756  H011 8FH 7 
8FH H021 H2  H  0 0 N N N 31.447 208.899 -181.561 0.557  -0.890 1.970  H021 8FH 8 
8FH H022 H3  H  0 0 N N N 31.797 210.164 -180.334 0.557  0.890  1.970  H022 8FH 9 
# 
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 
8FH CL2 C03  SING N N 1 
8FH C03 CL3  SING N N 2 
8FH C03 CL1  SING N N 3 
8FH C03 C02  SING N N 4 
8FH O01 C02  SING N N 5 
8FH O01 H011 SING N N 6 
8FH C02 H021 SING N N 7 
8FH C02 H022 SING N N 8 
# 
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 
8FH InChI            InChI                1.03  "InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2" 
8FH InChIKey         InChI                1.03  KPWDGTGXUYRARH-UHFFFAOYSA-N              
8FH SMILES_CANONICAL CACTVS               3.385 "OCC(Cl)(Cl)Cl"                          
8FH SMILES           CACTVS               3.385 "OCC(Cl)(Cl)Cl"                          
8FH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(C(Cl)(Cl)Cl)O"                        
8FH SMILES           "OpenEye OEToolkits" 2.0.6 "C(C(Cl)(Cl)Cl)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 
8FH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,2,2-tris(chloranyl)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 
8FH "Create component" 2017-02-05 RCSB 
8FH "Initial release"  2018-05-30 RCSB 
#