data_39J # _chem_comp.id 39J _chem_comp.name "(2S)-2-chlorobutanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H7 Cl O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-12 _chem_comp.pdbx_modified_date 2014-09-05 _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 122.550 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 39J _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 2YN4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 39J C1 C1 C 0 1 N N N 11.331 -22.402 15.654 -1.296 0.258 -0.006 C1 39J 1 39J O1 O1 O 0 1 N N N 11.216 -22.429 14.296 -2.274 0.142 0.905 O1 39J 2 39J C2 C2 C 0 1 N N S 11.294 -21.048 15.951 0.146 0.146 0.417 C2 39J 3 39J O2 O2 O 0 1 N N N 11.603 -23.198 16.531 -1.572 0.447 -1.167 O2 39J 4 39J C3 C3 C 0 1 N N N 12.712 -20.732 16.225 0.959 1.261 -0.244 C3 39J 5 39J C4 C4 C 0 1 N N N 12.653 -19.361 15.703 2.396 1.224 0.282 C4 39J 6 39J CL2 CL2 CL 0 0 N N N 10.334 -20.507 17.297 0.798 -1.456 -0.090 CL2 39J 7 39J H1 H1 H 0 1 N N N 11.401 -23.305 13.979 -3.184 0.221 0.586 H1 39J 8 39J H2 H2 H 0 1 N N N 10.955 -20.470 15.079 0.214 0.240 1.501 H2 39J 9 39J H31C H31C H 0 0 N N N 12.959 -20.771 17.296 0.964 1.115 -1.324 H31C 39J 10 39J H32C H32C H 0 0 N N N 13.408 -21.373 15.665 0.511 2.226 -0.009 H32C 39J 11 39J H41C H41C H 0 0 N N N 13.641 -18.888 15.801 2.975 2.018 -0.189 H41C 39J 12 39J H42C H42C H 0 0 N N N 12.361 -19.385 14.643 2.391 1.369 1.362 H42C 39J 13 39J H43C H43C H 0 0 N N N 11.912 -18.783 16.274 2.844 0.259 0.047 H43C 39J 14 # 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 39J C1 O1 SING N N 1 39J C1 C2 SING N N 2 39J C1 O2 DOUB N N 3 39J C2 C3 SING N N 4 39J C2 CL2 SING N N 5 39J C3 C4 SING N N 6 39J O1 H1 SING N N 7 39J C2 H2 SING N N 8 39J C3 H31C SING N N 9 39J C3 H32C SING N N 10 39J C4 H41C SING N N 11 39J C4 H42C SING N N 12 39J C4 H43C SING N N 13 # 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 39J SMILES ACDLabs 12.01 "ClC(C(=O)O)CC" 39J InChI InChI 1.03 "InChI=1S/C4H7ClO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)/t3-/m0/s1" 39J InChIKey InChI 1.03 RVBUZBPJAGZHSQ-VKHMYHEASA-N 39J SMILES_CANONICAL CACTVS 3.385 "CC[C@H](Cl)C(O)=O" 39J SMILES CACTVS 3.385 "CC[CH](Cl)C(O)=O" 39J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@@H](C(=O)O)Cl" 39J SMILES "OpenEye OEToolkits" 1.9.2 "CCC(C(=O)O)Cl" # 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 39J "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-chlorobutanoic acid" 39J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-chloranylbutanoic 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 39J "Create component" 2012-10-12 EBI 39J "Modify name" 2012-10-16 EBI 39J "Initial release" 2013-05-01 RCSB 39J "Modify descriptor" 2014-09-05 RCSB #