data_CNR # _chem_comp.id CNR _chem_comp.name "(2S)-2-CHLOROPROPANOIC 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 2-MONOCHLOROPRAPANATE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-27 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _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 CNR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 CNR C1 C1 C 0 1 N N N -17.499 54.230 21.931 0.157 1.953 -2.040 C1 CNR 1 CNR C2 C2 C 0 1 N N S -18.007 55.345 22.817 -0.706 1.923 -0.799 C2 CNR 2 CNR C3 C3 C 0 1 N N N -19.525 55.321 22.824 -0.141 1.045 0.308 C3 CNR 3 CNR CL CL CL 0 0 N N N -17.439 56.980 22.291 -2.329 1.321 -1.245 CL CNR 4 CNR O1A O1A O 0 1 N N N -17.135 53.169 22.494 -0.161 1.540 -3.147 O1A CNR 5 CNR O1B O1B O 0 1 N N N -17.467 54.400 20.686 1.378 2.496 -1.786 O1B CNR 6 CNR H2 H2 H 0 1 N N N -17.603 55.171 23.825 -0.853 2.950 -0.449 H2 CNR 7 CNR H31 1H3 H 0 1 N N N -19.887 55.315 23.863 0.839 1.399 0.657 H31 CNR 8 CNR H32 2H3 H 0 1 N N N -19.908 56.213 22.307 0.000 0.000 -0.000 H32 CNR 9 CNR H33 3H3 H 0 1 N N N -19.880 54.417 22.307 -0.785 1.029 1.199 H33 CNR 10 CNR HO1B HO1B H 0 0 N N N -17.133 53.616 20.267 1.987 2.532 -2.555 HO1B CNR 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 CNR C1 C2 SING N N 1 CNR C1 O1A DOUB N N 2 CNR C1 O1B SING N N 3 CNR C2 C3 SING N N 4 CNR C2 CL SING N N 5 CNR C2 H2 SING N N 6 CNR C3 H31 SING N N 7 CNR C3 H32 SING N N 8 CNR C3 H33 SING N N 9 CNR O1B HO1B 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 CNR SMILES ACDLabs 10.04 "ClC(C(=O)O)C" CNR SMILES_CANONICAL CACTVS 3.341 "C[C@H](Cl)C(O)=O" CNR SMILES CACTVS 3.341 "C[CH](Cl)C(O)=O" CNR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)Cl" CNR SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)Cl" CNR InChI InChI 1.03 "InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1" CNR InChIKey InChI 1.03 GAWAYYRQGQZKCR-REOHCLBHSA-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 CNR "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-chloropropanoic acid" CNR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-chloropropanoic 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 CNR "Create component" 2006-10-27 RCSB CNR "Modify descriptor" 2011-06-04 RCSB CNR "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CNR _pdbx_chem_comp_synonyms.name 2-MONOCHLOROPRAPANATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##