data_RCI # _chem_comp.id RCI _chem_comp.name "(R)-2-Chloropropionic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 Cl O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(R)-2-Chloropropanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 108.524 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RCI _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 5GZX _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 RCI CL1 CL1 CL 0 0 N N N 23.793 24.175 118.137 1.573 -0.672 0.144 CL01 RCI 1 RCI O2 O1 O 0 1 N N N 21.917 24.590 120.865 -1.331 0.312 1.153 O02 RCI 2 RCI O3 O2 O 0 1 N N N 23.517 23.323 121.524 -1.934 -0.771 -0.676 O03 RCI 3 RCI C4 C1 C 0 1 N N R 22.905 23.090 119.225 0.268 0.341 -0.578 C04 RCI 4 RCI C5 C2 C 0 1 N N N 21.516 22.746 118.721 0.553 1.817 -0.296 C05 RCI 5 RCI C6 C3 C 0 1 N N N 22.764 23.701 120.605 -1.058 -0.040 0.030 C06 RCI 6 RCI H1 H1 H 0 1 N N N 23.312 23.801 122.319 -2.771 -0.991 -0.244 H1 RCI 7 RCI H2 H2 H 0 1 N N N 23.502 22.169 119.297 0.234 0.176 -1.655 H2 RCI 8 RCI H3 H3 H 0 1 N N N 21.021 22.074 119.438 1.511 2.093 -0.736 H3 RCI 9 RCI H4 H4 H 0 1 N N N 20.925 23.668 118.616 -0.237 2.429 -0.732 H4 RCI 10 RCI H5 H5 H 0 1 N N N 21.594 22.247 117.744 0.586 1.981 0.781 H5 RCI 11 # # 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 RCI CL1 C4 SING N N 1 RCI C5 C4 SING N N 2 RCI C4 C6 SING N N 3 RCI C6 O2 DOUB N N 4 RCI C6 O3 SING N N 5 RCI O3 H1 SING N N 6 RCI C4 H2 SING N N 7 RCI C5 H3 SING N N 8 RCI C5 H4 SING N N 9 RCI C5 H5 SING N N 10 # # 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 RCI InChI InChI 1.03 "InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m1/s1" RCI InChIKey InChI 1.03 GAWAYYRQGQZKCR-UWTATZPHSA-N RCI SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Cl)C(O)=O" RCI SMILES CACTVS 3.385 "C[CH](Cl)C(O)=O" RCI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(=O)O)Cl" RCI SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)O)Cl" # _pdbx_chem_comp_identifier.comp_id RCI _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-chloranylpropanoic 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 RCI "Create component" 2016-10-07 RCSB RCI "Initial release" 2017-10-04 RCSB RCI "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RCI _pdbx_chem_comp_synonyms.name "(R)-2-Chloropropanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##