data_8TR
# 
_chem_comp.id                                    8TR 
_chem_comp.name                                  "hypochlorous acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "Cl H O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-09-15 
_chem_comp.pdbx_modified_date                    2018-11-23 
_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                        52.460 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8TR 
_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        5YDV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
8TR O1  O1  O  0 1 N N N 35.994 14.014 24.402 -1.086 0.064  -0.000 O1  8TR 1 
8TR CL1 CL1 CL 0 0 N N N 35.256 12.981 23.312 0.533  -0.006 0.000  CL1 8TR 2 
8TR H1  H1  H  0 1 N N N 36.134 13.560 25.225 -1.517 -0.802 -0.000 H1  8TR 3 
# 
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 
8TR CL1 O1 SING N N 1 
8TR O1  H1 SING N N 2 
# 
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 
8TR InChI            InChI                1.03  InChI=1S/ClHO/c1-2/h2H      
8TR InChIKey         InChI                1.03  QWPPOHNGKGFGJK-UHFFFAOYSA-N 
8TR SMILES_CANONICAL CACTVS               3.385 OCl                         
8TR SMILES           CACTVS               3.385 OCl                         
8TR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 OCl                         
8TR SMILES           "OpenEye OEToolkits" 2.0.6 OCl                         
# 
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 
8TR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "hypochlorous 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 
8TR "Create component" 2017-09-15 PDBJ 
8TR "Initial release"  2018-11-28 RCSB 
#