data_9TS
# 
_chem_comp.id                                    9TS 
_chem_comp.name                                  "(2E)-pent-2-enoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-07 
_chem_comp.pdbx_modified_date                    2017-06-16 
_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                        100.116 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9TS 
_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        5VZ2 
_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 
9TS C2 C1 C 0 1 N N N 46.677 -36.404 45.263 1.518  -0.033 -0.021 C2 9TS 1  
9TS C3 C2 C 0 1 N N N 45.865 -35.755 46.338 0.184  0.574  0.099  C3 9TS 2  
9TS C4 C3 C 0 1 N N N 45.169 -36.316 47.326 -0.879 -0.196 0.319  C4 9TS 3  
9TS C5 C4 C 0 1 N N N 44.233 -35.546 48.238 -2.246 0.426  0.442  C5 9TS 4  
9TS C6 C5 C 0 1 N N N 43.901 -36.232 49.510 -3.196 -0.227 -0.564 C6 9TS 5  
9TS O1 O1 O 0 1 N N N 46.386 -37.535 44.854 1.648  -1.237 0.075  O1 9TS 6  
9TS O2 O2 O 0 1 N Y N 47.608 -35.633 44.603 2.595  0.747  -0.243 O2 9TS 7  
9TS H1 H1 H 0 1 N N N 45.839 -34.676 46.309 0.068  1.644  0.010  H1 9TS 8  
9TS H2 H2 H 0 1 N N N 45.277 -37.379 47.486 -0.762 -1.265 0.408  H2 9TS 9  
9TS H3 H3 H 0 1 N N N 44.707 -34.584 48.482 -2.625 0.273  1.452  H3 9TS 10 
9TS H4 H4 H 0 1 N N N 43.295 -35.365 47.692 -2.179 1.495  0.237  H4 9TS 11 
9TS H5 H5 H 0 1 N N N 43.221 -35.601 50.101 -2.817 -0.074 -1.574 H5 9TS 12 
9TS H6 H6 H 0 1 N N N 43.412 -37.193 49.291 -3.263 -1.296 -0.359 H6 9TS 13 
9TS H7 H7 H 0 1 N N N 44.824 -36.412 50.081 -4.185 0.222  -0.475 H7 9TS 14 
9TS H8 H8 H 0 1 N N N 47.938 -36.110 43.850 3.451  0.302  -0.314 H8 9TS 15 
# 
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 
9TS O1 C2 DOUB N N 1  
9TS C2 C3 SING N N 2  
9TS C3 C4 DOUB N E 3  
9TS C4 C5 SING N N 4  
9TS C5 C6 SING N N 5  
9TS C2 O2 SING N N 6  
9TS C3 H1 SING N N 7  
9TS C4 H2 SING N N 8  
9TS C5 H3 SING N N 9  
9TS C5 H4 SING N N 10 
9TS C6 H5 SING N N 11 
9TS C6 H6 SING N N 12 
9TS C6 H7 SING N N 13 
9TS O2 H8 SING N N 14 
# 
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 
9TS SMILES           ACDLabs              12.01 "C(\C=C\CC)(O)=O"                                            
9TS InChI            InChI                1.03  "InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+" 
9TS InChIKey         InChI                1.03  YIYBQIKDCADOSF-ONEGZZNKSA-N                                  
9TS SMILES_CANONICAL CACTVS               3.385 "CC/C=C/C(O)=O"                                              
9TS SMILES           CACTVS               3.385 "CCC=CC(O)=O"                                                
9TS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC/C=C/C(=O)O"                                              
9TS SMILES           "OpenEye OEToolkits" 2.0.6 "CCC=CC(=O)O"                                                
# 
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 
9TS "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-pent-2-enoic acid"   
9TS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-pent-2-enoic 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 
9TS "Create component" 2017-06-07 RCSB 
9TS "Initial release"  2017-06-21 RCSB 
#