data_R3W
# 
_chem_comp.id                                    R3W 
_chem_comp.name                                  "chloroacetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H3 Cl O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-22 
_chem_comp.pdbx_modified_date                    2023-03-29 
_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                        94.497 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R3W 
_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        3R3W 
_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 
R3W C1  C1  C  0 1 N N N 1.344  -7.180 36.423 0.988  -0.026 0.001  C1  R3W 1 
R3W O1  O1  O  0 1 N Y N 2.288  -7.287 37.250 2.237  0.465  0.000  O1  R3W 2 
R3W CL1 CL1 CL 0 0 N Y N 0.008  -8.984 38.090 -1.720 -0.042 0.000  CL1 R3W 3 
R3W C2  C2  C  0 1 N N N -0.002 -7.791 36.759 -0.191 0.913  -0.001 C2  R3W 4 
R3W O2  O2  O  0 1 N N N 1.351  -6.618 35.296 0.808  -1.221 -0.001 O2  R3W 5 
R3W HO1 HO1 H  0 1 N Y N 3.064  -6.864 36.902 2.961  -0.176 0.002  HO1 R3W 6 
R3W H2  H2  H  0 1 N N N -0.674 -6.971 37.054 -0.155 1.543  0.887  H2  R3W 7 
R3W H2A H2A H  0 1 N N N -0.368 -8.304 35.857 -0.154 1.539  -0.893 H2A R3W 8 
# 
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 
R3W O2 C1  DOUB N N 1 
R3W C1 C2  SING N N 2 
R3W C1 O1  SING N N 3 
R3W O1 HO1 SING N N 4 
R3W C2 CL1 SING N N 5 
R3W C2 H2  SING N N 6 
R3W C2 H2A SING N N 7 
# 
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 
R3W SMILES           ACDLabs              12.01 "ClCC(=O)O"                                 
R3W SMILES_CANONICAL CACTVS               3.370 "OC(=O)CCl"                                 
R3W SMILES           CACTVS               3.370 "OC(=O)CCl"                                 
R3W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(C(=O)O)Cl"                               
R3W SMILES           "OpenEye OEToolkits" 1.7.0 "C(C(=O)O)Cl"                               
R3W InChI            InChI                1.03  "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)" 
R3W InChIKey         InChI                1.03  FOCAUTSVDIKZOP-UHFFFAOYSA-N                 
# 
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 
R3W "SYSTEMATIC NAME" ACDLabs              12.01 "chloroacetic acid"     
R3W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-chloroethanoic 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 
R3W "Create component"         2011-03-22 RCSB 
R3W "Modify descriptor"        2011-06-04 RCSB 
R3W "Modify leaving atom flag" 2023-03-29 PDBE 
#